Pre-alpha-onocerin (C30H50O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)/CC/C=C(\C)/CC[C@H]3C(O3)(C)C

InChI

InChI=1S/C30H50O2/c1-21(11-9-12-22(2)15-18-27-29(6,7)32-27)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,24-27,31H,3,9-11,14-20H2,1-2,4-8H3/b21-13+,22-12+/t24-,25-,26-,27-,30+/m0/s1

InChIKey

YOXYJGZFQYXPHZ-AEBUGLRVSA-N

Compound name

(2S,4aR,5S,8aR)-5-[(3E,7E)-10-[(2S)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-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]+	443.388346	207.1
[M+Na]+	465.370288	210.9
[M-H]-	441.373794	212.0
[M+NH4]+	460.414893	217.3
[M+K]+	481.344228	207.6
[M+H-H2O]+	425.378330	202.7
[M+HCOO]-	487.379271	212.9
[M+CH3COO]-	501.394921	237.1
[M+Na-2H]-	463.355736	202.5
[M]+	442.38052142	209.0
[M]-	442.38161858	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

207.1

[M+Na]+

465.370288

210.9

[M-H]-

441.373794

212.0

[M+NH4]+

460.414893

217.3

[M+K]+

481.344228

207.6

[M+H-H2O]+

425.378330

202.7

[M+HCOO]-

487.379271

212.9

[M+CH3COO]-

501.394921

237.1

[M+Na-2H]-

463.355736

202.5

[M]+

442.38052142

209.0

[M]-

442.38161858

209.0

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

Pre-alpha-onocerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe