PubChemLite - Schembl31571688 (C40H52O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O)/C)/C)C)C

InChI

InChI=1S/C40H52O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,23-21+,28-15+,29-16+,30-18+,32-20+,37-25-/t36-,40-/m0/s1

InChIKey

JCNLLLQYNIILBJ-VVBHNDABSA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,3,4-trimethylphenyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

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]+	581.39894	243.1
[M+Na]+	603.38088	243.9
[M-H]-	579.38438	244.3
[M+NH4]+	598.42548	251.5
[M+K]+	619.35482	233.6
[M+H-H2O]+	563.38892	238.9
[M+HCOO]-	625.38986	250.4
[M+CH3COO]-	639.40551	257.3
[M+Na-2H]-	601.36633	227.0
[M]+	580.39111	241.4
[M]-	580.39221	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.39894

243.1

[M+Na]+

603.38088

243.9

[M-H]-

579.38438

244.3

[M+NH4]+

598.42548

251.5

[M+K]+

619.35482

233.6

[M+H-H2O]+

563.38892

238.9

[M+HCOO]-

625.38986

250.4

[M+CH3COO]-

639.40551

257.3

[M+Na-2H]-

601.36633

227.0

[M]+

580.39111

241.4

[M]-

580.39221

241.4

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

Schembl31571688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe