CID 16061263

Erythroxanthin sulfate

Structural Information

Molecular Formula
C40H54O7S
SMILES
CC1=C(C([C@H]([C@@H](C1)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](CC2(C)C)OS(=O)(=O)O)C)/C)/C
InChI
InChI=1S/C40H54O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(43)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(42)36(26-39(34,7)8)47-48(44,45)46/h11-24,35-36,38,41,43H,25-26H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,38+/m1/s1
InChIKey
BHOZZNYCHNQZFX-DKRKRNALSA-N
Compound name
[(1S)-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-trimethyl-2-oxocyclohex-3-en-1-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

678.359 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.36628 248.2
[M+Na]+ 701.34822 258.6
[M-H]- 677.35172 251.8
[M+NH4]+ 696.39282 258.3
[M+K]+ 717.32216 239.5
[M+H-H2O]+ 661.35626 244.6
[M+HCOO]- 723.35720 264.6
[M+CH3COO]- 737.37285 270.1
[M+Na-2H]- 699.33367 236.9
[M]+ 678.35845 249.1
[M]- 678.35955 249.1
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