CID 3011716

(2s)-2-[[(2s)-4-amino-2-[[(2s)-2-[[(2s,3r)-3-benzyloxy-2-[[(2s)-2-[[2-[[2-[[(2s,8s)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,6,7,8-hexahydro-1h-pyrimido[1,2-a]pyrimidin-2-yl]methylsulfanyl]acetyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C62H85N10O11SSi
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)CSC[C@@H]2CC[N+]3=C(N2)N[C@@H](CC3)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)OCC6=CC=CC=C6
InChI
InChI=1S/C62H84N10O11SSi/c1-40(2)32-49(57(77)68-50(34-52(63)73)58(78)70-51(60(80)81)33-43-20-12-8-13-21-43)69-59(79)55(42(4)82-36-44-22-14-9-15-23-44)71-56(76)41(3)65-53(74)35-64-54(75)39-84-38-46-29-31-72-30-28-45(66-61(72)67-46)37-83-85(62(5,6)7,47-24-16-10-17-25-47)48-26-18-11-19-27-48/h8-27,40-42,45-46,49-51,55H,28-39H2,1-7H3,(H10,63,64,65,66,67,68,69,70,71,73,74,75,76,77,78,79,80,81)/p+1/t41-,42+,45-,46-,49-,50-,51-,55-/m0/s1
InChIKey
UVYYPHRDMJRSSK-WYKMEQFTSA-O
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-yl]methylsulfanyl]acetyl]amino]acetyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1205.5889 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1206.5962 310.7
[M+Na]+ 1228.5781 314.4
[M-H]- 1204.5816 315.1
[M+NH4]+ 1223.6227 315.1
[M+K]+ 1244.5521 302.9
[M+H-H2O]+ 1188.5862 284.5
[M+HCOO]- 1250.5871 314.5
[M+CH3COO]- 1264.6028 315.9
[M+Na-2H]- 1226.5636 348.1
[M]+ 1205.5884 368.2
[M]- 1205.5894 368.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.