Ns00076918 (C27H44O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCCC2=C/C=C\3/CC(C(CC3=C)O)O)C

InChI

InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)23-13-14-24-21(10-7-15-27(23,24)5)11-12-22-17-26(29)25(28)16-20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11?,22-12-

InChIKey

JPHQTWWCNKGWOA-GLKLLZQJSA-N

Compound name

(4Z)-4-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol

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]+	401.341416	207.1
[M+Na]+	423.323358	207.3
[M-H]-	399.326864	208.9
[M+NH4]+	418.367963	221.6
[M+K]+	439.297298	200.0
[M+H-H2O]+	383.331400	201.4
[M+HCOO]-	445.332341	213.0
[M+CH3COO]-	459.347991	223.8
[M+Na-2H]-	421.308806	196.6
[M]+	400.33359142	197.9
[M]-	400.33468858	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.341416

207.1

[M+Na]+

423.323358

207.3

[M-H]-

399.326864

208.9

[M+NH4]+

418.367963

221.6

[M+K]+

439.297298

200.0

[M+H-H2O]+

383.331400

201.4

[M+HCOO]-

445.332341

213.0

[M+CH3COO]-

459.347991

223.8

[M+Na-2H]-

421.308806

196.6

[M]+

400.33359142

197.9

[M]-

400.33468858

197.9

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

Ns00076918

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe