CID 16077281

3-[(e)-[(5s)-1-(dichloromethyl)-10-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]azo]benzoic acid

Structural Information

Molecular Formula
C21H16Cl2N4O3
SMILES
CC1=CC2=C(C=C1)NC(=O)[C@@H](N3C2=C(C=C3)C(Cl)Cl)N=NC4=CC=CC(=C4)C(=O)O
InChI
InChI=1S/C21H16Cl2N4O3/c1-11-5-6-16-15(9-11)17-14(18(22)23)7-8-27(17)19(20(28)24-16)26-25-13-4-2-3-12(10-13)21(29)30/h2-10,18-19H,1H3,(H,24,28)(H,29,30)/t19-/m1/s1
InChIKey
HFGLSWARZQYNIS-LJQANCHMSA-N
Compound name
3-[[(5S)-1-(dichloromethyl)-10-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.05994 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.06722 202.0
[M+Na]+ 465.04916 212.4
[M-H]- 441.05266 209.1
[M+NH4]+ 460.09376 213.3
[M+K]+ 481.02310 210.3
[M+H-H2O]+ 425.05720 193.1
[M+HCOO]- 487.05814 212.2
[M+CH3COO]- 501.07379 210.9
[M+Na-2H]- 463.03461 202.4
[M]+ 442.05939 204.1
[M]- 442.06049 204.1
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.