PubChemLite - 8'-apocapsorbinal (C30H40O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/C(=O)[C@@]1(C[C@H](CC1(C)C)O)C

InChI

InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1

InChIKey

VDGWCWMBBJYECQ-QNKNFTFASA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal

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]+	449.30504	211.9
[M+Na]+	471.28698	214.0
[M-H]-	447.29048	211.6
[M+NH4]+	466.33158	226.2
[M+K]+	487.26092	205.5
[M+H-H2O]+	431.29502	208.7
[M+HCOO]-	493.29596	223.6
[M+CH3COO]-	507.31161	230.4
[M+Na-2H]-	469.27243	201.5
[M]+	448.29721	210.6
[M]-	448.29831	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.30504

211.9

[M+Na]+

471.28698

214.0

[M-H]-

447.29048

211.6

[M+NH4]+

466.33158

226.2

[M+K]+

487.26092

205.5

[M+H-H2O]+

431.29502

208.7

[M+HCOO]-

493.29596

223.6

[M+CH3COO]-

507.31161

230.4

[M+Na-2H]-

469.27243

201.5

[M]+

448.29721

210.6

[M]-

448.29831

210.6

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

8'-apocapsorbinal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe