PubChemLite - Verrucarin a (C27H34O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4

InChI

InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1

InChIKey

NLUGUZJQJYVUHS-IDXDZYHTSA-N

Compound name

(1R,3R,8R,12S,13R,18E,20Z,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione

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]+	503.22756	201.5
[M+Na]+	525.20950	208.2
[M-H]-	501.21300	209.9
[M+NH4]+	520.25410	204.4
[M+K]+	541.18344	214.8
[M+H-H2O]+	485.21754	201.9
[M+HCOO]-	547.21848	201.2
[M+CH3COO]-	561.23413	208.2
[M+Na-2H]-	523.19495	203.6
[M]+	502.21973	204.8
[M]-	502.22083	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.22756

201.5

[M+Na]+

525.20950

208.2

[M-H]-

501.21300

209.9

[M+NH4]+

520.25410

204.4

[M+K]+

541.18344

214.8

[M+H-H2O]+

485.21754

201.9

[M+HCOO]-

547.21848

201.2

[M+CH3COO]-

561.23413

208.2

[M+Na-2H]-

523.19495

203.6

[M]+

502.21973

204.8

[M]-

502.22083

204.8

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

Verrucarin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe