PubChemLite - 100440-26-4 (C30H42O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21,23,35H,8-14H2,1-7H3,(H,36,37)

InChIKey

KIJCKCLHIXLFEW-UHFFFAOYSA-N

Compound name

6-(15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic 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]+	515.30028	214.4
[M+Na]+	537.28222	219.2
[M-H]-	513.28572	215.2
[M+NH4]+	532.32682	231.9
[M+K]+	553.25616	215.8
[M+H-H2O]+	497.29026	212.5
[M+HCOO]-	559.29120	215.6
[M+CH3COO]-	573.30685	248.1
[M+Na-2H]-	535.26767	209.6
[M]+	514.29245	214.4
[M]-	514.29355	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.30028

214.4

[M+Na]+

537.28222

219.2

[M-H]-

513.28572

215.2

[M+NH4]+

532.32682

231.9

[M+K]+

553.25616

215.8

[M+H-H2O]+

497.29026

212.5

[M+HCOO]-

559.29120

215.6

[M+CH3COO]-

573.30685

248.1

[M+Na-2H]-

535.26767

209.6

[M]+

514.29245

214.4

[M]-

514.29355

214.4

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

100440-26-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe