CID 5277406

Carbamic acid, [6-[[(2r)-2-(4-chlorophenyl)-2-(hydroxyamino)ethyl]amino]-4-[(diphenylmethyl)amino]-5-nitro-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C29H29ClN6O5
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-])NC[C@@H](C4=CC=C(C=C4)Cl)NO
InChI
InChI=1S/C29H29ClN6O5/c1-2-41-29(37)34-25-17-23(32-26(20-9-5-3-6-10-20)21-11-7-4-8-12-21)27(36(39)40)28(33-25)31-18-24(35-38)19-13-15-22(30)16-14-19/h3-17,24,26,35,38H,2,18H2,1H3,(H3,31,32,33,34,37)/t24-/m0/s1
InChIKey
GZDIPPBWYPBPMF-DEOSSOPVSA-N
Compound name
ethyl N-[4-(benzhydrylamino)-6-[[(2R)-2-(4-chlorophenyl)-2-(hydroxyamino)ethyl]amino]-5-nitro-2-pyridinyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.1888 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.19608 228.2
[M+Na]+ 599.17802 226.2
[M-H]- 575.18152 236.5
[M+NH4]+ 594.22262 226.7
[M+K]+ 615.15196 217.6
[M+H-H2O]+ 559.18606 219.8
[M+HCOO]- 621.18700 244.7
[M+CH3COO]- 635.20265 254.6
[M+Na-2H]- 597.16347 232.3
[M]+ 576.18825 227.4
[M]- 576.18935 227.4
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.