PubChemLite - (3s,4r,4as,6as,6br,8ar,14as)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol (C30H52O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](CCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C)C)O

InChI

InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22?,23?,24?,26+,27+,28-,29+,30-/m0/s1

InChIKey

XCDQFROEGGNAER-PPGXERKRSA-N

Compound name

(3S,4R,4aS,6aS,6bR,8aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-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]+	429.40910	207.6
[M+Na]+	451.39104	212.2
[M-H]-	427.39454	209.6
[M+NH4]+	446.43564	231.7
[M+K]+	467.36498	205.3
[M+H-H2O]+	411.39908	196.3
[M+HCOO]-	473.40002	205.7
[M+CH3COO]-	487.41567	212.6
[M+Na-2H]-	449.37649	206.4
[M]+	428.40127	197.8
[M]-	428.40237	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

207.6

[M+Na]+

451.39104

212.2

[M-H]-

427.39454

209.6

[M+NH4]+

446.43564

231.7

[M+K]+

467.36498

205.3

[M+H-H2O]+

411.39908

196.3

[M+HCOO]-

473.40002

205.7

[M+CH3COO]-

487.41567

212.6

[M+Na-2H]-

449.37649

206.4

[M]+

428.40127

197.8

[M]-

428.40237

197.8

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

(3s,4r,4as,6as,6br,8ar,14as)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe