PubChemLite - 20-hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid (C30H40O8)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)CC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O

InChI

InChI=1S/C30H40O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,19-20,38H,8-14H2,1-7H3,(H,36,37)

InChIKey

QXAZRJVLUHRKJT-UHFFFAOYSA-N

Compound name

6-hydroxy-2-methyl-4-oxo-6-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic 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]+	529.27962	214.4
[M+Na]+	551.26156	219.7
[M-H]-	527.26506	215.3
[M+NH4]+	546.30616	231.2
[M+K]+	567.23550	216.9
[M+H-H2O]+	511.26960	213.3
[M+HCOO]-	573.27054	215.4
[M+CH3COO]-	587.28619	249.3
[M+Na-2H]-	549.24701	213.5
[M]+	528.27179	215.7
[M]-	528.27289	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.27962

214.4

[M+Na]+

551.26156

219.7

[M-H]-

527.26506

215.3

[M+NH4]+

546.30616

231.2

[M+K]+

567.23550

216.9

[M+H-H2O]+

511.26960

213.3

[M+HCOO]-

573.27054

215.4

[M+CH3COO]-

587.28619

249.3

[M+Na-2H]-

549.24701

213.5

[M]+

528.27179

215.7

[M]-

528.27289

215.7

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

20-hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe