CID 16061241

[(1r,6r)-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]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl] hydrogen sulfate

Structural Information

Molecular Formula
C40H56O7S
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[C@H]([C@@H](C2(C)C)O)OS(=O)(=O)O)C)/C)/C
InChI
InChI=1S/C40H56O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(42)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(47-48(44,45)46)38(43)40(34,9)10/h11-24,35-38,41-43H,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-,37+,38+/m1/s1
InChIKey
SULXBRKKQHUZMV-HWFHZMFDSA-N
Compound name
[(1R,6R)-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]-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

680.3747 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38198 250.8
[M+Na]+ 703.36392 255.9
[M-H]- 679.36742 249.5
[M+NH4]+ 698.40852 254.6
[M+K]+ 719.33786 241.3
[M+H-H2O]+ 663.37196 247.4
[M+HCOO]- 725.37290 261.2
[M+CH3COO]- 739.38855 268.9
[M+Na-2H]- 701.34937 238.9
[M]+ 680.37415 246.9
[M]- 680.37525 246.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.