PubChemLite - Ganolucidic acid e (C30H44O5)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(/C)\C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O

InChI

InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)19-11-12-22-27(3,4)23(32)13-14-28(22,5)25(19)21(31)16-29(20,30)6/h10,17,20,22,24,33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10-

InChIKey

XRBLVCACUHPHDE-ZDLGFXPLSA-N

Compound name

(Z)-6-(15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

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]+	485.32616	214.9
[M+Na]+	507.30810	219.6
[M-H]-	483.31160	215.7
[M+NH4]+	502.35270	233.9
[M+K]+	523.28204	214.0
[M+H-H2O]+	467.31614	211.6
[M+HCOO]-	529.31708	216.8
[M+CH3COO]-	543.33273	241.3
[M+Na-2H]-	505.29355	209.9
[M]+	484.31833	212.4
[M]-	484.31943	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.32616

214.9

[M+Na]+

507.30810

219.6

[M-H]-

483.31160

215.7

[M+NH4]+

502.35270

233.9

[M+K]+

523.28204

214.0

[M+H-H2O]+

467.31614

211.6

[M+HCOO]-

529.31708

216.8

[M+CH3COO]-

543.33273

241.3

[M+Na-2H]-

505.29355

209.9

[M]+

484.31833

212.4

[M]-

484.31943

212.4

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

Ganolucidic acid e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe