PubChemLite - Demethylzeylasterone (C29H36O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C(=O)O)O)O)C)C)(C)C(=O)O

InChI

InChI=1S/C29H36O7/c1-25-6-7-26(2,24(35)36)14-19(25)29(5)11-9-27(3)15-12-17(31)22(32)21(23(33)34)20(15)16(30)13-18(27)28(29,4)10-8-25/h12-13,19,31-32H,6-11,14H2,1-5H3,(H,33,34)(H,35,36)/t19-,25-,26-,27+,28-,29+/m1/s1

InChIKey

IGEUWSSSLAVCIX-GPQUBRLFSA-N

Compound name

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic 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]+	497.25338	215.3
[M+Na]+	519.23532	222.5
[M-H]-	495.23882	215.3
[M+NH4]+	514.27992	233.1
[M+K]+	535.20926	218.4
[M+H-H2O]+	479.24336	208.4
[M+HCOO]-	541.24430	214.0
[M+CH3COO]-	555.25995	239.6
[M+Na-2H]-	517.22077	217.2
[M]+	496.24555	213.1
[M]-	496.24665	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.25338

215.3

[M+Na]+

519.23532

222.5

[M-H]-

495.23882

215.3

[M+NH4]+

514.27992

233.1

[M+K]+

535.20926

218.4

[M+H-H2O]+

479.24336

208.4

[M+HCOO]-

541.24430

214.0

[M+CH3COO]-

555.25995

239.6

[M+Na-2H]-

517.22077

217.2

[M]+

496.24555

213.1

[M]-

496.24665

213.1

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

Demethylzeylasterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe