CID 170604642

4-[[4-[[2-bromo-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
C45H39BrN8O12
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)Br
InChI
InChI=1S/C45H39BrN8O12/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
OVPMXWUSGJSCBV-ADPLKDINSA-N
Compound name
4-[[4-[[2-bromo-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

962.1871 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.19438 286.8
[M+Na]+ 985.17632 292.3
[M-H]- 961.17982 289.5
[M+NH4]+ 980.22092 290.3
[M+K]+ 1001.1503 283.5
[M+H-H2O]+ 945.18436 264.4
[M+HCOO]- 1007.1853 290.4
[M+CH3COO]- 1021.2010 292.6
[M+Na-2H]- 983.16177 308.7
[M]+ 962.18655 322.7
[M]- 962.18765 322.7
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.