CID 170604641

Schembl27336074

Structural Information

Molecular Formula
C45H39FN8O12
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)F
InChI
InChI=1S/C45H39FN8O12/c1-22(18-23-4-11-28(55)12-5-23)40(58)48-25-8-6-24(7-9-25)41(59)52-35(20-27-21-47-54-53-27)44(62)49-26-10-13-29(32(46)19-26)42(60)50-33-16-14-30(36(56)38(33)65-2)43(61)51-34-17-15-31(45(63)64)37(57)39(34)66-3/h4-19,21,35,55-57H,20H2,1-3H3,(H,48,58)(H,49,62)(H,50,60)(H,51,61)(H,52,59)(H,63,64)(H,47,53,54)/b22-18+/t35-/m0/s1
InChIKey
VSPPNRFOKWZNAQ-ADPLKDINSA-N
Compound name
4-[[4-[[2-fluoro-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

1
Patents

902.26715 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.27443 283.6
[M+Na]+ 925.25637 289.7
[M-H]- 901.25987 286.7
[M+NH4]+ 920.30097 287.5
[M+K]+ 941.23031 280.4
[M+H-H2O]+ 885.26441 259.8
[M+HCOO]- 947.26535 287.7
[M+CH3COO]- 961.28100 290.1
[M+Na-2H]- 923.24182 307.2
[M]+ 902.26660 323.3
[M]- 902.26770 323.3
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