PubChemLite - N-hydroxymethyllatrunculin b (C21H31NO6S)

Structural Information

Molecular Formula

SMILES

C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3CO)O)OC(=O)/C=C(\CC/C=C1)/C

InChI

InChI=1S/C21H31NO6S/c1-14-5-3-4-6-15(2)9-19(24)27-17-10-16(8-7-14)28-21(26,11-17)18-12-29-20(25)22(18)13-23/h3,5,9,14,16-18,23,26H,4,6-8,10-13H2,1-2H3/b5-3-,15-9-/t14-,16-,17-,18+,21-/m1/s1

InChIKey

OFLWPNGXBLYXIX-LDYNUQMTSA-N

Compound name

(4R)-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]-3-(hydroxymethyl)-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]+	426.19448	196.5
[M+Na]+	448.17642	200.8
[M-H]-	424.17992	197.6
[M+NH4]+	443.22102	204.4
[M+K]+	464.15036	200.1
[M+H-H2O]+	408.18446	195.5
[M+HCOO]-	470.18540	198.9
[M+CH3COO]-	484.20105	214.1
[M+Na-2H]-	446.16187	193.0
[M]+	425.18665	192.8
[M]-	425.18775	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.19448

196.5

[M+Na]+

448.17642

200.8

[M-H]-

424.17992

197.6

[M+NH4]+

443.22102

204.4

[M+K]+

464.15036

200.1

[M+H-H2O]+

408.18446

195.5

[M+HCOO]-

470.18540

198.9

[M+CH3COO]-

484.20105

214.1

[M+Na-2H]-

446.16187

193.0

[M]+

425.18665

192.8

[M]-

425.18775

192.8

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

N-hydroxymethyllatrunculin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe