CID 145994599

Ncx 1022

Structural Information

Molecular Formula
C29H35NO9
SMILES
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)C5=CC=CC(=C5)CO[N+](=O)[O-])O)C)O
InChI
InChI=1S/C29H35NO9/c1-27-10-8-20(31)13-19(27)6-7-21-22-9-11-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-4-17(12-18)15-39-30(36)37/h3-5,12-13,21-23,25,32,35H,6-11,14-16H2,1-2H3
InChIKey
MBODWAULVMWNDB-UHFFFAOYSA-N
Compound name
[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(nitrooxymethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

541.2312 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.23848 222.7
[M+Na]+ 564.22042 228.7
[M+NH4]+ 559.26502 230.7
[M+K]+ 580.19436 223.6
[M-H]- 540.22392 224.0
[M+Na-2H]- 562.20587 224.1
[M]+ 541.23065 223.7
[M]- 541.23175 223.7
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

No patent data available for this compound.