CID 170604624

4-[[4-[[2,6-difluoro-4-[[(2s)-2-[[4-[[(e)-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]benzoyl]amino]-3-(1h-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxy-benzoyl]amino]-2-hydroxy-3-methoxy-benzoic acid

Structural Information

Molecular Formula
C45H38F2N8O12
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)F)C(=O)NC5=C(C(=C(C=C5)C(=O)NC6=C(C(=C(C=C6)C(=O)O)O)OC)O)OC)F
InChI
InChI=1S/C45H38F2N8O12/c1-21(16-22-4-10-27(56)11-5-22)40(59)49-24-8-6-23(7-9-24)41(60)53-34(19-26-20-48-55-54-26)43(62)50-25-17-30(46)35(31(47)18-25)44(63)52-33-14-12-28(36(57)38(33)66-2)42(61)51-32-15-13-29(45(64)65)37(58)39(32)67-3/h4-18,20,34,56-58H,19H2,1-3H3,(H,49,59)(H,50,62)(H,51,61)(H,52,63)(H,53,60)(H,64,65)(H,48,54,55)/b21-16+/t34-/m0/s1
InChIKey
QESHIADBIKPGPH-WINAQSBPSA-N
Compound name
4-[[4-[[2,6-difluoro-4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.25775 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.26503 288.9
[M+Na]+ 943.24697 295.2
[M-H]- 919.25047 292.2
[M+NH4]+ 938.29157 292.9
[M+K]+ 959.22091 285.4
[M+H-H2O]+ 903.25501 265.3
[M+HCOO]- 965.25595 293.0
[M+CH3COO]- 979.27160 295.3
[M+Na-2H]- 941.23242 312.7
[M]+ 920.25720 328.7
[M]- 920.25830 328.7
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.