CID 16078141

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

Structural Information

Molecular Formula
C30H28Cl2N6O4S
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C(C)(C)C)Cl)Cl)/C=C/C(=O)O
InChI
InChI=1S/C30H28Cl2N6O4S/c1-17-13-21(9-5-18(17)7-12-27(40)41)33-28(42)19-6-10-24(22(31)14-19)34-26(39)16-43-29-35-36-37-38(29)25-11-8-20(15-23(25)32)30(2,3)4/h5-15H,16H2,1-4H3,(H,33,42)(H,34,39)(H,40,41)/b12-7+
InChIKey
CRPBOGOVVWPLKR-KPKJPENVSA-N
Compound name
(E)-3-[4-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]amino]-2-methylphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.12695 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.13423 246.3
[M+Na]+ 661.11617 252.2
[M-H]- 637.11967 253.4
[M+NH4]+ 656.16077 244.8
[M+K]+ 677.09011 244.2
[M+H-H2O]+ 621.12421 236.1
[M+HCOO]- 683.12515 246.7
[M+CH3COO]- 697.14080 263.3
[M+Na-2H]- 659.10162 241.7
[M]+ 638.12640 254.1
[M]- 638.12750 254.1
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.