PubChemLite - (1r,3ar,5ar,5br,11bs)-1-isopropenyl-3a,5a,5b,8,8,11b-hexamethyl-2,3,4,5,6,7,7a,10,11,11a,12,13,13a,13b-tetradecahydro-1h-cyclopenta[a]chrysen-9-one (C30H48O)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2(C1C3CC[C@]4(C5CCC(=O)C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C

InChI

InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)23(25(20)27)12-15-28(6)22-9-10-24(31)26(3,4)21(22)13-16-30(28,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21?,22?,23?,25?,27+,28-,29+,30+/m0/s1

InChIKey

YYARVOXRYMGZFG-KQNFUMRYSA-N

Compound name

(1R,3aR,5aR,5bR,11bS)-3a,5a,5b,8,8,11b-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11a,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

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]+	425.37778	207.1
[M+Na]+	447.35972	212.0
[M-H]-	423.36322	210.5
[M+NH4]+	442.40432	232.1
[M+K]+	463.33366	203.8
[M+H-H2O]+	407.36776	198.3
[M+HCOO]-	469.36870	208.2
[M+CH3COO]-	483.38435	213.1
[M+Na-2H]-	445.34517	202.7
[M]+	424.36995	198.4
[M]-	424.37105	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.37778

207.1

[M+Na]+

447.35972

212.0

[M-H]-

423.36322

210.5

[M+NH4]+

442.40432

232.1

[M+K]+

463.33366

203.8

[M+H-H2O]+

407.36776

198.3

[M+HCOO]-

469.36870

208.2

[M+CH3COO]-

483.38435

213.1

[M+Na-2H]-

445.34517

202.7

[M]+

424.36995

198.4

[M]-

424.37105

198.4

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

(1r,3ar,5ar,5br,11bs)-1-isopropenyl-3a,5a,5b,8,8,11b-hexamethyl-2,3,4,5,6,7,7a,10,11,11a,12,13,13a,13b-tetradecahydro-1h-cyclopenta[a]chrysen-9-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe