CID 16061275

(2r,3r,2',3'r)-4-ketonostoxanthin 3'-sulfate

Structural Information

Molecular Formula
C40H54O8S
SMILES
CC1=C(C([C@H]([C@@H](C1)OS(=O)(=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(=O)[C@H]([C@@H](C2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1
InChIKey
FBGYKZFPASGIAM-LKWSRBIKSA-N
Compound name
[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.35394 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.36122 252.6
[M+Na]+ 717.34316 258.3
[M-H]- 693.34666 253.8
[M+NH4]+ 712.38776 258.4
[M+K]+ 733.31710 258.3
[M+H-H2O]+ 677.35120 246.3
[M+HCOO]- 739.35214 264.5
[M+CH3COO]- 753.36779 272.1
[M+Na-2H]- 715.32861 238.1
[M]+ 694.35339 249.7
[M]- 694.35449 249.7
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.