PubChemLite - 3b,15a,22s-triacetoxylanosta-7,9(11),24e-trien-26-oic acid (C36H52O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H52O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H,40,41)/b20-11+

InChIKey

OCLVBEOPEKEKNM-RGVLZGJSSA-N

Compound name

(E)-5-acetyloxy-6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-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]+	613.37348	240.3
[M+Na]+	635.35542	241.2
[M-H]-	611.35892	240.9
[M+NH4]+	630.40002	253.7
[M+K]+	651.32936	240.4
[M+H-H2O]+	595.36346	238.0
[M+HCOO]-	657.36440	239.8
[M+CH3COO]-	671.38005	265.4
[M+Na-2H]-	633.34087	232.5
[M]+	612.36565	243.8
[M]-	612.36675	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.37348

240.3

[M+Na]+

635.35542

241.2

[M-H]-

611.35892

240.9

[M+NH4]+

630.40002

253.7

[M+K]+

651.32936

240.4

[M+H-H2O]+

595.36346

238.0

[M+HCOO]-

657.36440

239.8

[M+CH3COO]-

671.38005

265.4

[M+Na-2H]-

633.34087

232.5

[M]+

612.36565

243.8

[M]-

612.36675

243.8

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

3b,15a,22s-triacetoxylanosta-7,9(11),24e-trien-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe