CID 5743024

[ala-ile-thr(bn)-leu-trp-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
C65H90N9O9SSi
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)OCC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)OC)NC(=O)[C@H](C)NC(=O)CSC[C@@H]4CC[N+]5=C(N4)N[C@@H](CC5)CO[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
InChI
InChI=1S/C65H89N9O9SSi/c1-11-43(4)57(61(78)73-58(45(6)82-38-46-23-15-12-16-24-46)62(79)70-54(35-42(2)3)60(77)71-55(63(80)81-10)36-47-37-66-53-30-22-21-29-52(47)53)72-59(76)44(5)67-56(75)41-84-40-49-32-34-74-33-31-48(68-64(74)69-49)39-83-85(65(7,8)9,50-25-17-13-18-26-50)51-27-19-14-20-28-51/h12-30,37,42-45,48-49,54-55,57-58,66H,11,31-36,38-41H2,1-10H3,(H6,67,68,69,70,71,72,73,75,76,77,78,79)/p+1/t43-,44-,45+,48-,49-,54-,55-,57-,58-/m0/s1
InChIKey
RUWMFXJLJHBZLC-CJZHGNMUSA-O
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1200.6351 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1201.6424 306.4
[M+Na]+ 1223.6243 314.1
[M-H]- 1199.6278 310.6
[M+NH4]+ 1218.6689 312.1
[M+K]+ 1239.5983 301.2
[M+H-H2O]+ 1183.6324 281.3
[M+HCOO]- 1245.6333 311.6
[M+CH3COO]- 1259.6490 313.3
[M+Na-2H]- 1221.6098 335.5
[M]+ 1200.6346 369.0
[M]- 1200.6356 369.0
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.