CID 16077794

2-[4-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-3-fluoro-phenoxy]acetic acid

Structural Information

Molecular Formula
C27H24Cl2FN5O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=C(C=C(C=C4)OCC(=O)O)F)Cl)Cl
InChI
InChI=1S/C27H24Cl2FN5O4S/c1-27(2,3)16-5-9-23(20(29)11-16)35-26(32-33-34-35)40-14-24(36)31-22-8-4-15(10-19(22)28)18-7-6-17(12-21(18)30)39-13-25(37)38/h4-12H,13-14H2,1-3H3,(H,31,36)(H,37,38)
InChIKey
QJJKMHLVMAAJLY-UHFFFAOYSA-N
Compound name
2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-3-fluorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.091 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.09828 234.3
[M+Na]+ 626.08022 242.3
[M-H]- 602.08372 240.3
[M+NH4]+ 621.12482 234.5
[M+K]+ 642.05416 234.4
[M+H-H2O]+ 586.08826 223.1
[M+HCOO]- 648.08920 234.1
[M+CH3COO]- 662.10485 253.9
[M+Na-2H]- 624.06567 229.9
[M]+ 603.09045 242.8
[M]- 603.09155 242.8
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.