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	215.9
[M+Na]+	507.30810	220.7
[M+NH4]+	502.35270	226.1
[M+K]+	523.28204	210.8
[M-H]-	483.31160	214.6
[M+Na-2H]-	505.29355	216.0
[M]+	484.31833	216.4
[M]-	484.31943	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.32616

215.9

[M+Na]+

507.30810

220.7

[M+NH4]+

502.35270

226.1

[M+K]+

523.28204

210.8

[M-H]-

483.31160

214.6

[M+Na-2H]-

505.29355

216.0

[M]+

484.31833

216.4

[M]-

484.31943

216.4

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