Schembl29393699 (C29H48O)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)C(C)C

InChI

InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23+,26+,27-,28+,29-/m1/s1

InChIKey

RMDJVOZETBHEAR-GHTRHTQZSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-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]+	413.377776	212.8
[M+Na]+	435.359718	211.4
[M-H]-	411.363224	215.2
[M+NH4]+	430.404323	227.1
[M+K]+	451.333658	204.3
[M+H-H2O]+	395.367760	206.4
[M+HCOO]-	457.368701	218.3
[M+CH3COO]-	471.384351	229.5
[M+Na-2H]-	433.345166	200.8
[M]+	412.36995142	203.5
[M]-	412.37104858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

212.8

[M+Na]+

435.359718

211.4

[M-H]-

411.363224

215.2

[M+NH4]+

430.404323

227.1

[M+K]+

451.333658

204.3

[M+H-H2O]+

395.367760

206.4

[M+HCOO]-

457.368701

218.3

[M+CH3COO]-

471.384351

229.5

[M+Na-2H]-

433.345166

200.8

[M]+

412.36995142

203.5

[M]-

412.37104858

203.5

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

Schembl29393699

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe