CID 16077747

(e)-3-[4-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C28H25Cl2N5O3S
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)/C=C/C(=O)O)Cl)Cl
InChI
InChI=1S/C28H25Cl2N5O3S/c1-28(2,3)20-10-12-24(22(30)15-20)35-27(32-33-34-35)39-16-25(36)31-23-11-9-19(14-21(23)29)18-7-4-17(5-8-18)6-13-26(37)38/h4-15H,16H2,1-3H3,(H,31,36)(H,37,38)/b13-6+
InChIKey
UVUVVHPETMUKDJ-AWNIVKPZSA-N
Compound name
(E)-3-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.1055 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.11278 234.8
[M+Na]+ 604.09472 242.4
[M-H]- 580.09822 241.6
[M+NH4]+ 599.13932 235.8
[M+K]+ 620.06866 233.2
[M+H-H2O]+ 564.10276 224.2
[M+HCOO]- 626.10370 235.2
[M+CH3COO]- 640.11935 249.6
[M+Na-2H]- 602.08017 230.5
[M]+ 581.10495 241.9
[M]- 581.10605 241.9
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.