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 224.8
[M+Na]+ 563.21252 226.7
[M-H]- 539.21602 229.1
[M+NH4]+ 558.25712 237.0
[M+K]+ 579.18646 219.7
[M+H-H2O]+ 523.22056 220.2
[M+HCOO]- 585.22150 230.7
[M+CH3COO]- 599.23715 240.0
[M+Na-2H]- 561.19797 227.1
[M]+ 540.22275 223.8
[M]- 540.22385 223.8
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.