CID 156033943

Schembl22908830

Structural Information

Molecular Formula
C44H39N9O12
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=CN=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
InChI
InChI=1S/C44H39N9O12/c1-22(18-23-4-11-28(54)12-5-23)39(57)47-25-8-6-24(7-9-25)40(58)51-34(19-27-21-46-53-52-27)43(61)48-26-10-15-33(45-20-26)42(60)50-32-16-13-29(35(55)37(32)64-2)41(59)49-31-17-14-30(44(62)63)36(56)38(31)65-3/h4-18,20-21,34,54-56H,19H2,1-3H3,(H,47,57)(H,48,61)(H,49,59)(H,50,60)(H,51,58)(H,62,63)(H,46,52,53)/b22-18+/t34-/m0/s1
InChIKey
SEGLNJJVBSBZHD-COAVSDBXSA-N
Compound name
2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

885.2718 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.27908 275.2
[M+Na]+ 908.26102 280.5
[M-H]- 884.26452 276.3
[M+NH4]+ 903.30562 278.3
[M+K]+ 924.23496 270.9
[M+H-H2O]+ 868.26906 250.9
[M+HCOO]- 930.27000 278.7
[M+CH3COO]- 944.28565 281.2
[M+Na-2H]- 906.24647 295.9
[M]+ 885.27125 313.4
[M]- 885.27235 313.4
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