PubChemLite - Cerin (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O

InChI

InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1

InChIKey

DSEKYWAQQVUQTP-XEWMWGOFSA-N

Compound name

(2R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-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]+	443.38835	207.5
[M+Na]+	465.37029	213.1
[M-H]-	441.37379	209.7
[M+NH4]+	460.41489	231.3
[M+K]+	481.34423	206.6
[M+H-H2O]+	425.37833	197.0
[M+HCOO]-	487.37927	205.8
[M+CH3COO]-	501.39492	212.9
[M+Na-2H]-	463.35574	206.7
[M]+	442.38052	199.2
[M]-	442.38162	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

207.5

[M+Na]+

465.37029

213.1

[M-H]-

441.37379

209.7

[M+NH4]+

460.41489

231.3

[M+K]+

481.34423

206.6

[M+H-H2O]+

425.37833

197.0

[M+HCOO]-

487.37927

205.8

[M+CH3COO]-

501.39492

212.9

[M+Na-2H]-

463.35574

206.7

[M]+

442.38052

199.2

[M]-

442.38162

199.2

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

Cerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe