CID 172054111

Schembl27336164

Structural Information

Molecular Formula
C46H39F3N8O12
SMILES
C/C(=C\C1=CC=C(C=C1)O)/C(=O)NC2=CC=C(C=C2)C(=O)N[C@@H](CC3=NNN=C3)C(=O)NC4=CC(=C(C=C4)C(=O)NC5=C(C(=C(C=C5)C(=O)NC6=C(C(=C(C=C6)C(=O)O)O)OC)O)OC)C(F)(F)F
InChI
InChI=1S/C46H39F3N8O12/c1-22(18-23-4-11-28(58)12-5-23)40(61)51-25-8-6-24(7-9-25)41(62)55-35(20-27-21-50-57-56-27)44(65)52-26-10-13-29(32(19-26)46(47,48)49)42(63)53-33-16-14-30(36(59)38(33)68-2)43(64)54-34-17-15-31(45(66)67)37(60)39(34)69-3/h4-19,21,35,58-60H,20H2,1-3H3,(H,51,61)(H,52,65)(H,53,63)(H,54,64)(H,55,62)(H,66,67)(H,50,56,57)/b22-18+/t35-/m0/s1
InChIKey
CVDYNCNPSDPJLW-ADPLKDINSA-N
Compound name
2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]-2-(trifluoromethyl)benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

952.264 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.27128 289.7
[M+Na]+ 975.25322 296.4
[M-H]- 951.25672 293.4
[M+NH4]+ 970.29782 293.8
[M+K]+ 991.22716 285.8
[M+H-H2O]+ 935.26126 265.5
[M+HCOO]- 997.26220 293.9
[M+CH3COO]- 1011.2779 296.1
[M+Na-2H]- 973.23867 313.5
[M]+ 952.26345 329.1
[M]- 952.26455 329.1
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

patents stripe