Schembl1649311 (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H]\1CCC[C@@H](/C1=C/C=C/2\CCC[C@]3(C2CCC3[C@H](C)/C=C/[C@H](C)C(C)C)C)O

InChI

InChI=1S/C28H46O/c1-19(2)20(3)12-13-22(5)25-16-17-26-23(10-8-18-28(25,26)6)14-15-24-21(4)9-7-11-27(24)29/h12-15,19-22,25-27,29H,7-11,16-18H2,1-6H3/b13-12+,23-14+,24-15+/t20-,21-,22+,25?,26?,27-,28+/m0/s1

InChIKey

DTSXXSAWQHPLEF-GFVAUXBKSA-N

Compound name

trans-(1S,2E,3S)-2-[(2E)-2-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methylcyclohexan-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]+	399.362136	208.6
[M+Na]+	421.344078	207.8
[M-H]-	397.347584	211.4
[M+NH4]+	416.388683	223.7
[M+K]+	437.318018	200.9
[M+H-H2O]+	381.352120	202.5
[M+HCOO]-	443.353061	214.6
[M+CH3COO]-	457.368711	225.9
[M+Na-2H]-	419.329526	197.2
[M]+	398.35431142	198.9
[M]-	398.35540858	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.362136

208.6

[M+Na]+

421.344078

207.8

[M-H]-

397.347584

211.4

[M+NH4]+

416.388683

223.7

[M+K]+

437.318018

200.9

[M+H-H2O]+

381.352120

202.5

[M+HCOO]-

443.353061

214.6

[M+CH3COO]-

457.368711

225.9

[M+Na-2H]-

419.329526

197.2

[M]+

398.35431142

198.9

[M]-

398.35540858

198.9

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

Schembl1649311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe