PubChemLite - Chembl3581942 (C30H46O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=C)C(=O)O

InChI

InChI=1S/C30H46O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27+,28-,29+,30+/m0/s1

InChIKey

IFLKFWFDUUCUQC-ADGLXWGESA-N

Compound name

2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-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]+	455.35198	212.6
[M+Na]+	477.33392	216.8
[M-H]-	453.33742	214.4
[M+NH4]+	472.37852	235.4
[M+K]+	493.30786	209.6
[M+H-H2O]+	437.34196	205.5
[M+HCOO]-	499.34290	211.5
[M+CH3COO]-	513.35855	237.1
[M+Na-2H]-	475.31937	208.2
[M]+	454.34415	204.3
[M]-	454.34525	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

212.6

[M+Na]+

477.33392

216.8

[M-H]-

453.33742

214.4

[M+NH4]+

472.37852

235.4

[M+K]+

493.30786

209.6

[M+H-H2O]+

437.34196

205.5

[M+HCOO]-

499.34290

211.5

[M+CH3COO]-

513.35855

237.1

[M+Na-2H]-

475.31937

208.2

[M]+

454.34415

204.3

[M]-

454.34525

204.3

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

Chembl3581942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe