PubChemLite - (24e)-3alpha-acetoxy-15alpha,22s-dihydroxylanosta-7,9(11),24-trien-26-oic acid (C32H48O6)

Structural Information

Molecular Formula

SMILES

CC(C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(C/C=C(\C)/C(=O)O)O

InChI

InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(34)19(2)23-17-26(35)32(8)22-10-12-25-29(4,5)27(38-20(3)33)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+

InChIKey

VMVPNJFQQSEVKB-GIJQJNRQSA-N

Compound name

(E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-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]+	529.35238	224.4
[M+Na]+	551.33432	227.6
[M+NH4]+	546.37892	233.4
[M+K]+	567.30826	219.4
[M-H]-	527.33782	221.9
[M+Na-2H]-	549.31977	223.9
[M]+	528.34455	224.2
[M]-	528.34565	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.35238

224.4

[M+Na]+

551.33432

227.6

[M+NH4]+

546.37892

233.4

[M+K]+

567.30826

219.4

[M-H]-

527.33782

221.9

[M+Na-2H]-

549.31977

223.9

[M]+

528.34455

224.2

[M]-

528.34565

224.2

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

(24e)-3alpha-acetoxy-15alpha,22s-dihydroxylanosta-7,9(11),24-trien-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe