PubChemLite - 111687-67-3 (C26H42O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)C

InChI

InChI=1S/C26H42O3/c1-17(2)12-14-29-19(4)23-10-11-24-20(7-6-13-26(23,24)5)8-9-21-15-22(27)16-25(28)18(21)3/h8-9,17,19,22-25,27-28H,3,6-7,10-16H2,1-2,4-5H3/b20-8+,21-9-/t19-,22+,23+,24-,25-,26+/m0/s1

InChIKey

OSURJGQBRKBWMU-JRTYMHBXSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-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]+	403.32068	205.7
[M+Na]+	425.30262	206.2
[M-H]-	401.30612	207.7
[M+NH4]+	420.34722	220.0
[M+K]+	441.27656	199.8
[M+H-H2O]+	385.31066	200.1
[M+HCOO]-	447.31160	212.1
[M+CH3COO]-	461.32725	223.0
[M+Na-2H]-	423.28807	196.0
[M]+	402.31285	197.7
[M]-	402.31395	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.32068

205.7

[M+Na]+

425.30262

206.2

[M-H]-

401.30612

207.7

[M+NH4]+

420.34722

220.0

[M+K]+

441.27656

199.8

[M+H-H2O]+

385.31066

200.1

[M+HCOO]-

447.31160

212.1

[M+CH3COO]-

461.32725

223.0

[M+Na-2H]-

423.28807

196.0

[M]+

402.31285

197.7

[M]-

402.31395

197.7

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

111687-67-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe