PubChemLite - Topostin d (d640) (C36H68N2O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C

InChI

InChI=1S/C36H68N2O7/c1-4-5-6-7-8-9-10-13-16-19-22-25-31(27-33(40)37-28-34(41)38-32(29-39)36(43)44)45-35(42)26-23-20-17-14-11-12-15-18-21-24-30(2)3/h30-32,39H,4-29H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t31-,32+/m1/s1

InChIKey

FYYPBKAUUIEWNN-ZWXJPIIXSA-N

Compound name

(2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid

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]+	641.50988	265.0
[M+Na]+	663.49182	272.4
[M-H]-	639.49532	263.3
[M+NH4]+	658.53642	271.0
[M+K]+	679.46576	273.3
[M+H-H2O]+	623.49986	264.4
[M+HCOO]-	685.50080	252.8
[M+CH3COO]-	699.51645	273.8
[M+Na-2H]-	661.47727	249.6
[M]+	640.50205	259.2
[M]-	640.50315	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.50988

265.0

[M+Na]+

663.49182

272.4

[M-H]-

639.49532

263.3

[M+NH4]+

658.53642

271.0

[M+K]+

679.46576

273.3

[M+H-H2O]+

623.49986

264.4

[M+HCOO]-

685.50080

252.8

[M+CH3COO]-

699.51645

273.8

[M+Na-2H]-

661.47727

249.6

[M]+

640.50205

259.2

[M]-

640.50315

259.2

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

Topostin d (d640)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe