PubChemLite - 154356-84-0 (C29H46O3)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/CCCC(C)(C)O)[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

InChI

InChI=1S/C29H46O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h7,10,12-13,20,24-27,30-32H,2,6,8-9,11,14-19H2,1,3-5H3/b10-7+,22-12+,23-13-/t20-,24-,25-,26+,27+,29-/m1/s1

InChIKey

ZSRZLHUUFCGCDW-QYFQUPAWSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-8-hydroxy-8-methylnon-3-en-2-yl]-7a-methyl-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]+	443.35198	216.8
[M+Na]+	465.33392	216.5
[M-H]-	441.33742	217.0
[M+NH4]+	460.37852	228.9
[M+K]+	481.30786	208.4
[M+H-H2O]+	425.34196	211.8
[M+HCOO]-	487.34290	220.3
[M+CH3COO]-	501.35855	227.9
[M+Na-2H]-	463.31937	207.9
[M]+	442.34415	207.5
[M]-	442.34525	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.35198

216.8

[M+Na]+

465.33392

216.5

[M-H]-

441.33742

217.0

[M+NH4]+

460.37852

228.9

[M+K]+

481.30786

208.4

[M+H-H2O]+

425.34196

211.8

[M+HCOO]-

487.34290

220.3

[M+CH3COO]-

501.35855

227.9

[M+Na-2H]-

463.31937

207.9

[M]+

442.34415

207.5

[M]-

442.34525

207.5

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

154356-84-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe