CID 377490

Nsc658958

Structural Information

Molecular Formula
C32H26ClN5O3
SMILES
C1CC1CN2C(=O)CN3C(=NN(C3(C4=C2C=CC(=C4)Cl)C5=CC=CC=C5)C6=CC=C(C=C6)[N+](=O)[O-])C7=CC=CC=C7
InChI
InChI=1S/C32H26ClN5O3/c33-25-13-18-29-28(19-25)32(24-9-5-2-6-10-24)36(21-30(39)35(29)20-22-11-12-22)31(23-7-3-1-4-8-23)34-37(32)26-14-16-27(17-15-26)38(40)41/h1-10,13-19,22H,11-12,20-21H2
InChIKey
UTQYGDCILBVUDZ-UHFFFAOYSA-N
Compound name
10-chloro-7-(cyclopropylmethyl)-1-(4-nitrophenyl)-3,11b-diphenyl-5H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.1724 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.17968 238.0
[M+Na]+ 586.16162 244.9
[M-H]- 562.16512 249.1
[M+NH4]+ 581.20622 236.8
[M+K]+ 602.13556 236.4
[M+H-H2O]+ 546.16966 227.5
[M+HCOO]- 608.17060 246.8
[M+CH3COO]- 622.18625 242.0
[M+Na-2H]- 584.14707 238.3
[M]+ 563.17185 236.2
[M]- 563.17295 236.2
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.