PubChemLite - Capsorubin (C40H56O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]2(C(C[C@@H](C2)O)(C)C)C)\C

InChI

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1

InChIKey

GVOIABOMXKDDGU-YUURSNASSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

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]+	601.42513	246.1
[M+Na]+	623.40707	245.8
[M+NH4]+	618.45167	241.8
[M+K]+	639.38101	243.2
[M-H]-	599.41057	238.9
[M+Na-2H]-	621.39252	245.1
[M]+	600.41730	244.2
[M]-	600.41840	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

246.1

[M+Na]+

623.40707

245.8

[M+NH4]+

618.45167

241.8

[M+K]+

639.38101

243.2

[M-H]-

599.41057

238.9

[M+Na-2H]-

621.39252

245.1

[M]+

600.41730

244.2

[M]-

600.41840

244.2

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

Capsorubin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe