CID 63018

22252-38-6

Structural Information

Molecular Formula
C22H31O8P
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COP(=O)(O)O)O
InChI
InChI=1S/C22H31O8P/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20/h4,6,9,12,14-15,17,19,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29)/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
InChIKey
PWTIEVRZANUUHG-PJHHCJLFSA-N
Compound name
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

454.17566 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.18294 202.9
[M+Na]+ 477.16488 207.9
[M-H]- 453.16838 201.2
[M+NH4]+ 472.20948 220.0
[M+K]+ 493.13882 205.0
[M+H-H2O]+ 437.17292 197.8
[M+HCOO]- 499.17386 211.6
[M+CH3COO]- 513.18951 226.5
[M+Na-2H]- 475.15033 203.3
[M]+ 454.17511 201.9
[M]- 454.17621 201.9
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

patents stripe