PubChemLite - Didehydrotrikentriorhodin (C40H50O3)

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)C2(CC(CC2(C)C)O)C)/O)/C)/C)C)C

InChI

InChI=1S/C40H50O3/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/h11-20,22,24-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,32-20+,37-25-

InChIKey

YMIWPIXYGPMQGJ-LMSBXISVSA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(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-octaen-18-yn-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]+	579.38328	250.3
[M+Na]+	601.36522	255.1
[M-H]-	577.36872	250.6
[M+NH4]+	596.40982	257.9
[M+K]+	617.33916	241.7
[M+H-H2O]+	561.37326	240.2
[M+HCOO]-	623.37420	253.4
[M+CH3COO]-	637.38985	255.9
[M+Na-2H]-	599.35067	233.9
[M]+	578.37545	243.2
[M]-	578.37655	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.38328

250.3

[M+Na]+

601.36522

255.1

[M-H]-

577.36872

250.6

[M+NH4]+

596.40982

257.9

[M+K]+

617.33916

241.7

[M+H-H2O]+

561.37326

240.2

[M+HCOO]-

623.37420

253.4

[M+CH3COO]-

637.38985

255.9

[M+Na-2H]-

599.35067

233.9

[M]+

578.37545

243.2

[M]-

578.37655

243.2

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

Didehydrotrikentriorhodin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe