CID 16077914

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[2-[1-[(2-pyrrolidin-1-ylethylamino)methyl]cyclopropyl]ethynyl]phenyl]acetamide

Structural Information

Molecular Formula
C30H33Cl2N7OS
SMILES
C1CCN(C1)CCNCC2(CC2)C#CC3=CC(=C(C=C3)NC(=O)CSC4=NN=NN4C5=C(C=C(C=C5)C6CC6)Cl)Cl
InChI
InChI=1S/C30H33Cl2N7OS/c31-24-17-21(9-10-30(11-12-30)20-33-13-16-38-14-1-2-15-38)3-7-26(24)34-28(40)19-41-29-35-36-37-39(29)27-8-6-23(18-25(27)32)22-4-5-22/h3,6-8,17-18,22,33H,1-2,4-5,11-16,19-20H2,(H,34,40)
InChIKey
HUMWACYZZNMOEA-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[2-[1-[(2-pyrrolidin-1-ylethylamino)methyl]cyclopropyl]ethynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.18445 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.19173 212.3
[M+Na]+ 632.17367 225.7
[M-H]- 608.17717 219.4
[M+NH4]+ 627.21827 209.0
[M+K]+ 648.14761 211.9
[M+H-H2O]+ 592.18171 203.8
[M+HCOO]- 654.18265 213.9
[M+CH3COO]- 668.19830 216.2
[M+Na-2H]- 630.15912 207.8
[M]+ 609.18390 215.6
[M]- 609.18500 215.6
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.