CID 16077756

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-[2-[(3r)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]acetamide

Structural Information

Molecular Formula
C31H34Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCCN5CC[C@H](C5)O)Cl)Cl
InChI
InChI=1S/C31H34Cl2N6O3S/c1-31(2,3)22-7-11-28(26(33)17-22)39-30(35-36-37-39)43-19-29(41)34-27-10-6-21(16-25(27)32)20-4-8-24(9-5-20)42-15-14-38-13-12-23(40)18-38/h4-11,16-17,23,40H,12-15,18-19H2,1-3H3,(H,34,41)/t23-/m1/s1
InChIKey
GBSUQQGUOQVKAQ-HSZRJFAPSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.179 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.18628 247.6
[M+Na]+ 663.16822 253.5
[M-H]- 639.17172 256.2
[M+NH4]+ 658.21282 246.8
[M+K]+ 679.14216 245.5
[M+H-H2O]+ 623.17626 236.0
[M+HCOO]- 685.17720 245.9
[M+CH3COO]- 699.19285 251.2
[M+Na-2H]- 661.15367 239.9
[M]+ 640.17845 254.2
[M]- 640.17955 254.2
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.