CID 129011919

1305334-30-8

Structural Information

Molecular Formula
C27H28Cl2O7
SMILES
C[C@@H]1C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C
InChI
InChI=1S/C27H28Cl2O7/c1-14-9-16-17-11-19(31)18-10-15(30)6-7-24(18,2)26(17,29)21(32)12-25(16,3)27(14,22(33)13-28)36-23(34)20-5-4-8-35-20/h4-8,10,14,16-17,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,21+,24+,25+,26+,27+/m1/s1
InChIKey
XXMUYUVNHWPWLS-KORTYEGJSA-N
Compound name
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1212 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.12848 215.5
[M+Na]+ 557.11042 225.2
[M-H]- 533.11392 223.3
[M+NH4]+ 552.15502 234.7
[M+K]+ 573.08436 219.7
[M+H-H2O]+ 517.11846 212.9
[M+HCOO]- 579.11940 215.7
[M+CH3COO]- 593.13505 241.0
[M+Na-2H]- 555.09587 214.0
[M]+ 534.12065 221.6
[M]- 534.12175 221.6
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.