CID 16078131

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

Structural Information

Molecular Formula
C29H26Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)/C=C/C(=O)O)Cl)Cl
InChI
InChI=1S/C29H26Cl2N6O4S/c1-29(2,3)19-8-12-24(22(31)15-19)37-28(34-35-36-37)42-16-25(38)33-23-11-7-18(14-21(23)30)27(41)32-20-9-4-17(5-10-20)6-13-26(39)40/h4-15H,16H2,1-3H3,(H,32,41)(H,33,38)(H,39,40)/b13-6+
InChIKey
QUJZCWNLHKBENG-AWNIVKPZSA-N
Compound name
(E)-3-[4-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1113 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.11858 241.4
[M+Na]+ 647.10052 247.1
[M-H]- 623.10402 248.4
[M+NH4]+ 642.14512 240.2
[M+K]+ 663.07446 239.1
[M+H-H2O]+ 607.10856 231.1
[M+HCOO]- 669.10950 242.2
[M+CH3COO]- 683.12515 259.3
[M+Na-2H]- 645.08597 237.9
[M]+ 624.11075 248.5
[M]- 624.11185 248.5
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.