PubChemLite - Chembl1183525 (C29H43N8O7S)

Structural Information

Molecular Formula

SMILES

C[S+](C)CC1=C2C=C(C=C1)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC2=O)N

InChI

InChI=1S/C29H42N8O7S/c1-45(2)17-18-8-9-19-12-20(18)27(42)35-16-26(41)34-15-25(40)33-14-24(39)32-13-23(38)31-10-4-3-6-21(30)29(44)37-11-5-7-22(37)28(43)36-19/h8-9,12,21-22H,3-7,10-11,13-17,30H2,1-2H3,(H5-,31,32,33,34,35,36,38,39,40,41,42,43)/p+1/t21-,22-/m0/s1

InChIKey

HKQLOQBPSFRHFR-VXKWHMMOSA-O

Compound name

[(4S,10S)-10-amino-3,9,16,19,22,25,28-heptaoxo-2,8,15,18,21,24,27-heptazatricyclo[27.3.1.04,8]tritriaconta-1(33),29,31-trien-30-yl]methyl-dimethylsulfanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	648.30483	243.4
[M+Na]+	670.28677	248.6
[M-H]-	646.29027	227.9
[M+NH4]+	665.33137	240.6
[M+K]+	686.26071	231.0
[M+H-H2O]+	630.29481	213.8
[M+HCOO]-	692.29575	242.1
[M+CH3COO]-	706.31140	239.3
[M+Na-2H]-	668.27222	239.4
[M]+	647.29700	259.1
[M]-	647.29810	259.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.30483

243.4

[M+Na]+

670.28677

248.6

[M-H]-

646.29027

227.9

[M+NH4]+

665.33137

240.6

[M+K]+

686.26071

231.0

[M+H-H2O]+

630.29481

213.8

[M+HCOO]-

692.29575

242.1

[M+CH3COO]-

706.31140

239.3

[M+Na-2H]-

668.27222

239.4

[M]+

647.29700

259.1

[M]-

647.29810

259.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl1183525

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe