PubChemLite - Gammacerane (C30H52)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)(C)C

InChI

InChI=1S/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1

InChIKey

QDUDLLAGYKHBNK-QPYQYMOUSA-N

Compound name

(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicene

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]+	413.41418	204.5
[M+Na]+	435.39612	208.6
[M-H]-	411.39962	207.6
[M+NH4]+	430.44072	229.6
[M+K]+	451.37006	201.6
[M+H-H2O]+	395.40416	191.9
[M+HCOO]-	457.40510	204.0
[M+CH3COO]-	471.42075	209.8
[M+Na-2H]-	433.38157	203.3
[M]+	412.40635	194.2
[M]-	412.40745	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.41418

204.5

[M+Na]+

435.39612

208.6

[M-H]-

411.39962

207.6

[M+NH4]+

430.44072

229.6

[M+K]+

451.37006

201.6

[M+H-H2O]+

395.40416

191.9

[M+HCOO]-

457.40510

204.0

[M+CH3COO]-

471.42075

209.8

[M+Na-2H]-

433.38157

203.3

[M]+

412.40635

194.2

[M]-

412.40745

194.2

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

Gammacerane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe