CID 16077845

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

Structural Information

Molecular Formula
C35H34Cl2N6O5S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)NC4=CC=C(C=C4)/C=C/C(=O)O)Cl)Cl
InChI
InChI=1S/C35H34Cl2N6O5S/c1-34(2,3)24-10-14-29(27(37)19-24)43-33(40-41-42-43)49-21-31(45)39-28-13-8-23(18-26(28)36)16-17-35(4,5)48-20-30(44)38-25-11-6-22(7-12-25)9-15-32(46)47/h6-15,18-19H,20-21H2,1-5H3,(H,38,44)(H,39,45)(H,46,47)/b15-9+
InChIKey
HDTOGDILSMQHRP-OQLLNIDSSA-N
Compound name
(E)-3-[4-[[2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxyacetyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.1688 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.17608 271.2
[M+Na]+ 743.15802 275.8
[M-H]- 719.16152 273.4
[M+NH4]+ 738.20262 265.4
[M+K]+ 759.13196 267.8
[M+H-H2O]+ 703.16606 254.2
[M+HCOO]- 765.16700 264.3
[M+CH3COO]- 779.18265 273.1
[M+Na-2H]- 741.14347 264.7
[M]+ 720.16825 272.4
[M]- 720.16935 272.4
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.