CID 101123241

Ncx 1015

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

12
References

8
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

literature stripe

Patent stripe

patents stripe