PubChemLite - 15-methoxylatrunculin b (C21H31NO5S)

Structural Information

Molecular Formula

SMILES

C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)OC)OC(=O)/C=C(\CC/C=C1)/C

InChI

InChI=1S/C21H31NO5S/c1-14-6-4-5-7-15(2)10-19(23)26-17-11-16(9-8-14)27-21(12-17,25-3)18-13-28-20(24)22-18/h4,6,10,14,16-18H,5,7-9,11-13H2,1-3H3,(H,22,24)/b6-4-,15-10-/t14-,16-,17-,18+,21-/m1/s1

InChIKey

QFJACOUEVLILBV-TVVJMEDVSA-N

Compound name

(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-methoxy-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]+	410.19958	193.3
[M+Na]+	432.18152	197.5
[M-H]-	408.18502	195.5
[M+NH4]+	427.22612	202.5
[M+K]+	448.15546	197.0
[M+H-H2O]+	392.18956	191.7
[M+HCOO]-	454.19050	197.2
[M+CH3COO]-	468.20615	200.0
[M+Na-2H]-	430.16697	190.2
[M]+	409.19175	189.3
[M]-	409.19285	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.19958

193.3

[M+Na]+

432.18152

197.5

[M-H]-

408.18502

195.5

[M+NH4]+

427.22612

202.5

[M+K]+

448.15546

197.0

[M+H-H2O]+

392.18956

191.7

[M+HCOO]-

454.19050

197.2

[M+CH3COO]-

468.20615

200.0

[M+Na-2H]-

430.16697

190.2

[M]+

409.19175

189.3

[M]-

409.19285

189.3

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

15-methoxylatrunculin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe