PubChemLite - Verrucarin h (C29H36O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2/C=C/C=C\C(=O)O[C@@H]3C[C@@H]4[C@]5([C@]3([C@]6(CCC(=C[C@H]6O4)C)COC(=O)/C=C(/CC(O1)O2)\C)C)CO5

InChI

InChI=1S/C29H36O8/c1-17-9-10-28-15-32-25(31)12-18(2)13-26-34-19(3)20(35-26)7-5-6-8-24(30)37-21-14-23(36-22(28)11-17)29(16-33-29)27(21,28)4/h5-8,11-12,19-23,26H,9-10,13-16H2,1-4H3/b7-5+,8-6-,18-12+/t19-,20-,21-,22-,23-,26?,27-,28-,29+/m1/s1

InChIKey

IWFOIUWPNYEUAI-RWTXVFCMSA-N

Compound name

(1R,3R,8R,12E,17R,18R,19E,21Z,25R,26S,27S)-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione

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]+	513.24828	196.7
[M+Na]+	535.23022	204.1
[M-H]-	511.23372	206.1
[M+NH4]+	530.27482	201.7
[M+K]+	551.20416	210.7
[M+H-H2O]+	495.23826	198.3
[M+HCOO]-	557.23920	195.6
[M+CH3COO]-	571.25485	204.1
[M+Na-2H]-	533.21567	197.6
[M]+	512.24045	202.5
[M]-	512.24155	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.24828

196.7

[M+Na]+

535.23022

204.1

[M-H]-

511.23372

206.1

[M+NH4]+

530.27482

201.7

[M+K]+

551.20416

210.7

[M+H-H2O]+

495.23826

198.3

[M+HCOO]-

557.23920

195.6

[M+CH3COO]-

571.25485

204.1

[M+Na-2H]-

533.21567

197.6

[M]+

512.24045

202.5

[M]-

512.24155

202.5

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

Verrucarin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe