(3ar,5ar,5br,9s,11ar)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1h-cyclopenta[a]chrysen-9-ol (C29H48O)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC[C@H]2C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C

InChI

InChI=1S/C29H48O/c1-18(2)20-9-8-19-12-16-28(6)21(25(19)20)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h19-25,30H,1,8-17H2,2-7H3/t19-,20?,21?,22?,23?,24+,25?,27+,28-,29-/m1/s1

InChIKey

UCFODWZMIGVIHI-RVOJXDGLSA-N

Compound name

(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol

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]+	413.377776	208.2
[M+Na]+	435.359718	211.6
[M-H]-	411.363224	210.2
[M+NH4]+	430.404323	231.3
[M+K]+	451.333658	203.2
[M+H-H2O]+	395.367760	200.1
[M+HCOO]-	457.368701	207.9
[M+CH3COO]-	471.384351	213.4
[M+Na-2H]-	433.345166	202.6
[M]+	412.36995142	197.5
[M]-	412.37104858	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

208.2

[M+Na]+

435.359718

211.6

[M-H]-

411.363224

210.2

[M+NH4]+

430.404323

231.3

[M+K]+

451.333658

203.2

[M+H-H2O]+

395.367760

200.1

[M+HCOO]-

457.368701

207.9

[M+CH3COO]-

471.384351

213.4

[M+Na-2H]-

433.345166

202.6

[M]+

412.36995142

197.5

[M]-

412.37104858

197.5

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

(3ar,5ar,5br,9s,11ar)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1h-cyclopenta[a]chrysen-9-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe