CID 214260

27953-64-6

Structural Information

Molecular Formula
C23H31IO5
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CI)O)C
InChI
InChI=1S/C23H31IO5/c1-21-8-5-15(25)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,28)19(26)13-29-20(27)12-24/h11,16-18,28H,3-10,12-13H2,1-2H3/t16-,17+,18+,21+,22+,23+/m1/s1
InChIKey
PVHZKZWSFLQBEH-BZRUYPMDSA-N
Compound name
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.12164 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.12892 196.4
[M+Na]+ 537.11086 193.6
[M-H]- 513.11436 191.6
[M+NH4]+ 532.15546 211.5
[M+K]+ 553.08480 195.1
[M+H-H2O]+ 497.11890 187.4
[M+HCOO]- 559.11984 198.9
[M+CH3COO]- 573.13549 228.0
[M+Na-2H]- 535.09631 184.8
[M]+ 514.12109 190.3
[M]- 514.12219 190.3
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.