CID 3011713

(gly-ser-tyr-asn-leu-ome), n-[[[[(2s,8s)-8-[[[(1,1-dimethylethyl)diphenylsilyl]oxy]methyl]-1,3,4,6,7,8-hexahydro-2h-pyrimido[1,2-a]pyrimidin-2-yl]methyl]thio]acetyl]-

Structural Information

Molecular Formula
C58H85N10O12SSi
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)OC)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
InChI
InChI=1S/C58H84N10O12SSi/c1-9-37(4)51(55(77)66-47(32-69)54(76)63-44(29-38-20-22-41(70)23-21-38)52(74)64-45(30-48(59)71)53(75)65-46(28-36(2)3)56(78)79-8)67-49(72)31-60-50(73)35-81-34-40-25-27-68-26-24-39(61-57(68)62-40)33-80-82(58(5,6)7,42-16-12-10-13-17-42)43-18-14-11-15-19-43/h10-23,36-37,39-40,44-47,51,69H,9,24-35H2,1-8H3,(H10,59,60,61,62,63,64,65,66,67,70,71,72,73,74,75,76,77)/p+1/t37-,39-,40-,44-,45-,46-,47-,51-/m0/s1
InChIKey
HXKBOUCHOJKEOV-ZSLVZCDRSA-O
Compound name
methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-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]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1173.5839 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1174.5912 311.3
[M+Na]+ 1196.5731 313.2
[M-H]- 1172.5766 314.7
[M+NH4]+ 1191.6177 314.7
[M+K]+ 1212.5471 302.4
[M+H-H2O]+ 1156.5812 286.0
[M+HCOO]- 1218.5821 314.1
[M+CH3COO]- 1232.5978 315.6
[M+Na-2H]- 1194.5586 348.7
[M]+ 1173.5834 363.6
[M]- 1173.5844 363.6
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.