CID 16061255

Caloxanthin

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H]([C@@H](C2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1
InChIKey
PKHJWTKRKQNNJE-RJLXQHJHSA-N
Compound name
(1R,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,3,5-trimethylcyclohex-4-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

127
Patents

584.423 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 251.7
[M+Na]+ 607.41222 257.2
[M+NH4]+ 602.45682 242.9
[M+K]+ 623.38616 246.0
[M-H]- 583.41572 250.0
[M+Na-2H]- 605.39767 250.2
[M]+ 584.42245 251.6
[M]- 584.42355 251.6
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