CID 101123241

[4-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylphenyl]methoxy-hydroxy-oxoazanium

Structural Information

Molecular Formula
C29H34NO9
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C4=CC=C(C=C4)CO[N+](=O)O)O)CCC5=CC(=O)C=C[C@]35C)O
InChI
InChI=1S/C29H34NO9/c1-27-11-9-20(31)13-19(27)7-8-21-22-10-12-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-17(4-6-18)15-39-30(36)37/h3-6,9,11,13,21-23,25,32,35H,7-8,10,12,14-16H2,1-2H3,(H,36,37)/q+1/t21-,22-,23-,25+,27-,28-,29-/m0/s1
InChIKey
HSVTZTOFRYKVEA-KGWLDMEJSA-N
Compound name
[4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylphenyl]methoxy-hydroxy-oxoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.2233 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.23058 219.0
[M+Na]+ 563.21252 226.2
[M+NH4]+ 558.25712 227.5
[M+K]+ 579.18646 220.2
[M-H]- 539.21602 220.8
[M+Na-2H]- 561.19797 222.2
[M]+ 540.22275 220.7
[M]- 540.22385 220.7
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.