PubChemLite - [gly-ala-thr(bn)-leu-asn-phe-obn], 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]- (C69H91N10O11SSi)

Structural Information

Molecular Formula

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)OCC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)CNC(=O)CSC[C@@H]3CC[N+]4=C(N3)N[C@@H](CC4)CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)OCC7=CC=CC=C7

InChI

InChI=1S/C69H90N10O11SSi/c1-46(2)37-56(64(84)75-57(39-59(70)80)65(85)77-58(38-49-23-13-8-14-24-49)67(87)89-42-51-27-17-10-18-28-51)76-66(86)62(48(4)88-41-50-25-15-9-16-26-50)78-63(83)47(3)72-60(81)40-71-61(82)45-91-44-53-34-36-79-35-33-52(73-68(79)74-53)43-90-92(69(5,6)7,54-29-19-11-20-30-54)55-31-21-12-22-32-55/h8-32,46-48,52-53,56-58,62H,33-45H2,1-7H3,(H9,70,71,72,73,74,75,76,77,78,80,81,82,83,84,85,86)/p+1/t47-,48+,52-,53-,56-,57-,58-,62-/m0/s1

InChIKey

AEEVSTRLBCPWHV-ANBSFUAMSA-O

Compound name

benzyl (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-phenylpropanoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1296.6432	318.0
[M+Na]+	1318.6251	323.1
[M-H]-	1294.6286	323.4
[M+NH4]+	1313.6697	323.0
[M+K]+	1334.5991	310.3
[M+H-H2O]+	1278.6332	291.1
[M+HCOO]-	1340.6341	322.2
[M+CH3COO]-	1354.6498	323.5
[M+Na-2H]-	1316.6106	355.6
[M]+	1295.6354	378.2
[M]-	1295.6364	378.2

[gly-ala-thr(bn)-leu-asn-phe-obn], 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

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe