CID 51353551

Gi 181771

Structural Information

Molecular Formula
C34H31N5O6
SMILES
CC(C)N(C1=CC=CC=C1)C(=O)CN2C3=CC=CC=C3N(C(=O)[C@H](C2=O)NC(=O)NC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1
InChIKey
CABBMMXFOOZVMS-PMERELPUSA-N
Compound name
3-[[(3S)-2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

408
Patents

605.2274 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.23468 245.0
[M+Na]+ 628.21662 253.5
[M+NH4]+ 623.26122 246.3
[M+K]+ 644.19056 249.6
[M-H]- 604.22012 250.3
[M+Na-2H]- 626.20207 250.3
[M]+ 605.22685 247.2
[M]- 605.22795 247.2
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

patents stripe