PubChemLite - Cimicfugenol (C30H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)C1=CC[C@@]2([C@@]1(CC[C@]34C2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C

InChI

InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,13,21,23-25,31H,8,10-12,14-19H2,1-7H3/t21-,23+,24?,25+,27-,28+,29-,30+/m1/s1

InChIKey

QQEBZBZJWRBJTK-KOPNNDSGSA-N

Compound name

(1S,3R,6S,8R,12S,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-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]+	425.37778	205.6
[M+Na]+	447.35972	210.6
[M-H]-	423.36322	210.0
[M+NH4]+	442.40432	224.3
[M+K]+	463.33366	206.2
[M+H-H2O]+	407.36776	200.4
[M+HCOO]-	469.36870	207.8
[M+CH3COO]-	483.38435	211.7
[M+Na-2H]-	445.34517	202.7
[M]+	424.36995	204.7
[M]-	424.37105	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.37778

205.6

[M+Na]+

447.35972

210.6

[M-H]-

423.36322

210.0

[M+NH4]+

442.40432

224.3

[M+K]+

463.33366

206.2

[M+H-H2O]+

407.36776

200.4

[M+HCOO]-

469.36870

207.8

[M+CH3COO]-

483.38435

211.7

[M+Na-2H]-

445.34517

202.7

[M]+

424.36995

204.7

[M]-

424.37105

204.7

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

Cimicfugenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe