CID 30055

Sas 562

Structural Information

Molecular Formula
C34H25Cl2N3O5
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4C(=O)NC5=C(C=C(C=C5)Cl)C(=N4)C6=CC=CC=C6
InChI
InChI=1S/C34H25Cl2N3O5/c1-19-25(26-17-24(43-2)13-15-29(26)39(19)34(42)21-8-10-22(35)11-9-21)18-30(40)44-33-32(41)37-28-14-12-23(36)16-27(28)31(38-33)20-6-4-3-5-7-20/h3-17,33H,18H2,1-2H3,(H,37,41)
InChIKey
VEGWNMVXUGECFJ-UHFFFAOYSA-N
Compound name
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.1171 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.12438 248.3
[M+Na]+ 648.10632 259.1
[M-H]- 624.10982 258.9
[M+NH4]+ 643.15092 250.7
[M+K]+ 664.08026 256.4
[M+H-H2O]+ 608.11436 235.8
[M+HCOO]- 670.11530 253.1
[M+CH3COO]- 684.13095 254.0
[M+Na-2H]- 646.09177 244.0
[M]+ 625.11655 254.4
[M]- 625.11765 254.4
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.