CID 16077771

2-[1-(2-chloro-4-isopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide

Structural Information

Molecular Formula
C30H32Cl2N6O2S
SMILES
CC(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCCN5CCCC5)Cl)Cl
InChI
InChI=1S/C30H32Cl2N6O2S/c1-20(2)22-8-12-28(26(32)17-22)38-30(34-35-36-38)41-19-29(39)33-27-11-7-23(18-25(27)31)21-5-9-24(10-6-21)40-16-15-37-13-3-4-14-37/h5-12,17-18,20H,3-4,13-16,19H2,1-2H3,(H,33,39)
InChIKey
DQFMXMNGERSRKX-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.16846 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.17574 238.8
[M+Na]+ 633.15768 244.7
[M-H]- 609.16118 248.0
[M+NH4]+ 628.20228 239.4
[M+K]+ 649.13162 236.4
[M+H-H2O]+ 593.16572 226.3
[M+HCOO]- 655.16666 239.3
[M+CH3COO]- 669.18231 243.1
[M+Na-2H]- 631.14313 230.0
[M]+ 610.16791 245.2
[M]- 610.16901 245.2
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.