PubChemLite - N-acetyllatrunculin b (C22H31NO6S)

Structural Information

Molecular Formula

SMILES

C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3C(=O)C)O)OC(=O)/C=C(\CC/C=C1)/C

InChI

InChI=1S/C22H31NO6S/c1-14-6-4-5-7-15(2)10-20(25)28-18-11-17(9-8-14)29-22(27,12-18)19-13-30-21(26)23(19)16(3)24/h4,6,10,14,17-19,27H,5,7-9,11-13H2,1-3H3/b6-4-,15-10-/t14-,17-,18-,19+,22-/m1/s1

InChIKey

LNEREMNREKXZQC-ITIRMEDBSA-N

Compound name

(4R)-3-acetyl-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one

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]+	438.19448	199.5
[M+Na]+	460.17642	203.8
[M-H]-	436.17992	201.9
[M+NH4]+	455.22102	207.5
[M+K]+	476.15036	203.7
[M+H-H2O]+	420.18446	198.5
[M+HCOO]-	482.18540	202.3
[M+CH3COO]-	496.20105	218.9
[M+Na-2H]-	458.16187	195.0
[M]+	437.18665	196.5
[M]-	437.18775	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.19448

199.5

[M+Na]+

460.17642

203.8

[M-H]-

436.17992

201.9

[M+NH4]+

455.22102

207.5

[M+K]+

476.15036

203.7

[M+H-H2O]+

420.18446

198.5

[M+HCOO]-

482.18540

202.3

[M+CH3COO]-

496.20105

218.9

[M+Na-2H]-

458.16187

195.0

[M]+

437.18665

196.5

[M]-

437.18775

196.5

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

N-acetyllatrunculin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe