CID 508894

2-amino-n-[2-[[(3r)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-5-nitro-benzamide

Structural Information

Molecular Formula
C21H25N5O5
SMILES
COC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N
InChI
InChI=1S/C21H25N5O5/c1-31-17-5-2-14(3-6-17)12-25-9-8-15(13-25)24-20(27)11-23-21(28)18-10-16(26(29)30)4-7-19(18)22/h2-7,10,15H,8-9,11-13,22H2,1H3,(H,23,28)(H,24,27)/t15-/m1/s1
InChIKey
BKZQONDUQRENMW-OAHLLOKOSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.18558 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.19286 196.6
[M+Na]+ 450.17480 197.1
[M-H]- 426.17830 204.0
[M+NH4]+ 445.21940 203.8
[M+K]+ 466.14874 190.0
[M+H-H2O]+ 410.18284 190.5
[M+HCOO]- 472.18378 218.6
[M+CH3COO]- 486.19943 227.5
[M+Na-2H]- 448.16025 197.8
[M]+ 427.18503 192.2
[M]- 427.18613 192.2
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.