PubChemLite - Verrucarin b (C27H32O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2C3(CC1)COC(=O)C4C(O4)(CCOC(=O)/C=C/C=C/C(=O)OC5C3(C6(CO6)C(C5)O2)C)C

InChI

InChI=1S/C27H32O9/c1-16-8-9-26-14-32-23(30)22-24(2,36-22)10-11-31-20(28)6-4-5-7-21(29)35-17-13-19(34-18(26)12-16)27(15-33-27)25(17,26)3/h4-7,12,17-19,22H,8-11,13-15H2,1-3H3/b6-4+,7-5+

InChIKey

WUZWNHCQLPXCLS-YDFGWWAZSA-N

Compound name

(19E,21E)-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,18,23-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]+	501.21190	175.7
[M+Na]+	523.19384	188.5
[M+NH4]+	518.23844	186.6
[M+K]+	539.16778	184.5
[M-H]-	499.19734	197.1
[M+Na-2H]-	521.17929	184.0
[M]+	500.20407	186.2
[M]-	500.20517	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21190

175.7

[M+Na]+

523.19384

188.5

[M+NH4]+

518.23844

186.6

[M+K]+

539.16778

184.5

[M-H]-

499.19734

197.1

[M+Na-2H]-

521.17929

184.0

[M]+

500.20407

186.2

[M]-

500.20517

186.2

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

Verrucarin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe