CID 16130826

2-[2-[[2-[4-[5-[[(1s)-1-[[5-(carboxymethyloxy)-1h-indol-3-yl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]-1-cyclohexyl-benzimidazol-2-yl]phenoxy]acetyl]amino]ethylcarbamothioylamino]-5-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

Structural Information

Molecular Formula
C58H51N7O13S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)OCC(=O)O)C(=O)O)N=C2C6=CC=C(C=C6)OCC(=O)NCCNC(=S)NC7=C(C=C(C=C7)C8=C9C=CC(=O)C=C9OC1=C8C=CC(=C1)O)C(=O)O
InChI
InChI=1S/C58H51N7O13S/c66-36-10-15-40-49(25-36)78-50-26-37(67)11-16-41(50)53(40)32-8-17-45(43(22-32)56(72)73)64-58(79)60-21-20-59-51(68)29-76-38-12-6-31(7-13-38)54-62-46-23-33(9-19-48(46)65(54)35-4-2-1-3-5-35)55(71)63-47(57(74)75)24-34-28-61-44-18-14-39(27-42(34)44)77-30-52(69)70/h6-19,22-23,25-28,35,47,61,66H,1-5,20-21,24,29-30H2,(H,59,68)(H,63,71)(H,69,70)(H,72,73)(H,74,75)(H2,60,64,79)/t47-/m0/s1
InChIKey
MFBLHUODFFAPDD-MFERNQICSA-N
Compound name
2-[2-[[2-[4-[5-[[(1S)-1-carboxy-2-[5-(carboxymethoxy)-1H-indol-3-yl]ethyl]carbamoyl]-1-cyclohexylbenzimidazol-2-yl]phenoxy]acetyl]amino]ethylcarbamothioylamino]-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1085.3265 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.3338 296.9
[M+Na]+ 1108.3157 307.0
[M-H]- 1084.3192 301.8
[M+NH4]+ 1103.3603 303.2
[M+K]+ 1124.2897 301.1
[M+H-H2O]+ 1068.3238 278.4
[M+HCOO]- 1130.3247 303.1
[M+CH3COO]- 1144.3404 304.9
[M+Na-2H]- 1106.3012 316.0
[M]+ 1085.3260 345.0
[M]- 1085.3270 345.0
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.