CID 45048411

Carbonic acid di-me-hexyl-di-me-nitro-cyclopenta(a)phenanthren-yl ester me ester

Structural Information

Molecular Formula
C29H47NO5
SMILES
C[C@@H](CCCC(C)C)C1CC[C@@H]2C1(CC[C@H]3[C@H]2CC(=C4C3(CC[C@H](C4)OC(=O)OC)C)[N+](=O)[O-])C
InChI
InChI=1S/C29H47NO5/c1-18(2)8-7-9-19(3)22-10-11-23-21-17-26(30(32)33)25-16-20(35-27(31)34-6)12-14-29(25,5)24(21)13-15-28(22,23)4/h18-24H,7-17H2,1-6H3/t19-,20+,21-,22?,23-,24-,28?,29?/m0/s1
InChIKey
SATADCCDWJFFDF-DPVMVIJZSA-N
Compound name
[(3R,8S,9S,14S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.34543 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.35271 225.0
[M+Na]+ 512.33465 223.7
[M-H]- 488.33815 226.9
[M+NH4]+ 507.37925 239.4
[M+K]+ 528.30859 216.3
[M+H-H2O]+ 472.34269 223.1
[M+HCOO]- 534.34363 230.2
[M+CH3COO]- 548.35928 238.9
[M+Na-2H]- 510.32010 220.5
[M]+ 489.34488 221.0
[M]- 489.34598 221.0
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.