CID 16061264

Caloxanthin sulfate

Structural Information

Molecular Formula
C40H56O6S
SMILES
CC1=C(C(C[C@@H](C1)OS(=O)(=O)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/C40H56O6S/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(27-39(35,7)8)46-47(43,44)45)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(41)38(42)40(36,9)10/h11-24,34,37-38,41-42H,25-27H2,1-10H3,(H,43,44,45)/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1
InChIKey
FXILFHWSQWCPCS-RJLXQHJHSA-N
Compound name
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.37976 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.38704 249.5
[M+Na]+ 687.36898 248.6
[M-H]- 663.37248 247.8
[M+NH4]+ 682.41358 254.6
[M+K]+ 703.34292 239.6
[M+H-H2O]+ 647.37702 245.5
[M+HCOO]- 709.37796 261.4
[M+CH3COO]- 723.39361 267.1
[M+Na-2H]- 685.35443 237.8
[M]+ 664.37921 250.3
[M]- 664.38031 250.3
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

No patent data available for this compound.