CID 16078001

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]but-1-ynyl]phenyl]acetamide

Structural Information

Molecular Formula
C29H30Cl2N6O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCN5CCCC5=O
InChI
InChI=1S/C29H30Cl2N6O3S/c1-29(2,40-15-14-36-13-3-4-27(36)39)12-11-19-5-9-24(22(30)16-19)32-26(38)18-41-28-33-34-35-37(28)25-10-8-21(17-23(25)31)20-6-7-20/h5,8-10,16-17,20H,3-4,6-7,13-15,18H2,1-2H3,(H,32,38)
InChIKey
VTNHEOJDXFVYAQ-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1477 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.15498 233.5
[M+Na]+ 635.13692 245.9
[M-H]- 611.14042 239.3
[M+NH4]+ 630.18152 231.2
[M+K]+ 651.11086 233.0
[M+H-H2O]+ 595.14496 219.6
[M+HCOO]- 657.14590 231.3
[M+CH3COO]- 671.16155 237.0
[M+Na-2H]- 633.12237 226.0
[M]+ 612.14715 236.5
[M]- 612.14825 236.5
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.