PubChemLite - Verrucarin j (C27H32O8)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)\C

InChI

InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13+/t19-,20-,21-,25-,26-,27+/m1/s1

InChIKey

GXCGYHWSYNQVHU-GYDJLPFWSA-N

Compound name

(1R,3R,8R,12E,18E,20Z,24R,25S,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-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]+	485.21700	198.1
[M+Na]+	507.19894	205.5
[M-H]-	483.20244	207.9
[M+NH4]+	502.24354	202.3
[M+K]+	523.17288	212.3
[M+H-H2O]+	467.20698	197.6
[M+HCOO]-	529.20792	200.7
[M+CH3COO]-	543.22357	205.8
[M+Na-2H]-	505.18439	201.1
[M]+	484.20917	202.1
[M]-	484.21027	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21700

198.1

[M+Na]+

507.19894

205.5

[M-H]-

483.20244

207.9

[M+NH4]+

502.24354

202.3

[M+K]+

523.17288

212.3

[M+H-H2O]+

467.20698

197.6

[M+HCOO]-

529.20792

200.7

[M+CH3COO]-

543.22357

205.8

[M+Na-2H]-

505.18439

201.1

[M]+

484.20917

202.1

[M]-

484.21027

202.1

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

Verrucarin j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe