CID 11147424

Salinixanthin

Structural Information

Molecular Formula
C61H92O9
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C
InChI
InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54+,56-,57+,58-,59+/m1/s1
InChIKey
BUNXUZXQWPTVHM-HCSLVYINSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

23
Patents

968.67413 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.68141 295.4
[M+Na]+ 991.66335 303.9
[M-H]- 967.66685 300.0
[M+NH4]+ 986.70795 309.4
[M+K]+ 1007.6373 311.7
[M+H-H2O]+ 951.67139 296.3
[M+HCOO]- 1013.6723 297.0
[M+CH3COO]- 1027.6880 326.3
[M+Na-2H]- 989.64880 279.3
[M]+ 968.67358 296.4
[M]- 968.67468 296.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe