CID 172997

Lixivaptan

Structural Information

Molecular Formula
C27H21ClFN3O2
SMILES
CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl
InChI
InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
InChIKey
PPHTXRNHTVLQED-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

84
References

1300
Patents

473.13065 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.13793 214.5
[M+Na]+ 496.11987 223.5
[M-H]- 472.12337 223.5
[M+NH4]+ 491.16447 223.8
[M+K]+ 512.09381 219.6
[M+H-H2O]+ 456.12791 203.8
[M+HCOO]- 518.12885 226.1
[M+CH3COO]- 532.14450 222.4
[M+Na-2H]- 494.10532 213.0
[M]+ 473.13010 213.8
[M]- 473.13120 213.8
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.