CID 102172

Cortisol 21-sulfate

Structural Information

Molecular Formula
C21H30O8S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O
InChI
InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
JOVLCJDINAUYJW-VWUMJDOOSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

36
Patents

442.16614 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.17342 195.1
[M+Na]+ 465.15536 198.6
[M+NH4]+ 460.19996 203.6
[M+K]+ 481.12930 191.4
[M-H]- 441.15886 191.6
[M+Na-2H]- 463.14081 195.9
[M]+ 442.16559 194.9
[M]- 442.16669 194.9
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