CID 491007

Schembl3134493

Structural Information

Molecular Formula
C48H49N7O9S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCNC(=O)C3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)N[C@@H](CC7=CNC8=C7C=C(C=C8)OCC(=O)O)C(=O)O
InChI
InChI=1S/C48H49N7O9S/c1-54(2)41-12-6-11-36-35(41)10-7-13-43(36)65(62,63)51-23-22-49-46(58)30-16-14-29(15-17-30)45-52-39-24-31(18-21-42(39)55(45)33-8-4-3-5-9-33)47(59)53-40(48(60)61)25-32-27-50-38-20-19-34(26-37(32)38)64-28-44(56)57/h6-7,10-21,24,26-27,33,40,50-51H,3-5,8-9,22-23,25,28H2,1-2H3,(H,49,58)(H,53,59)(H,56,57)(H,60,61)/t40-/m0/s1
InChIKey
GQBJELLSDGOOTF-FAIXQHPJSA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

899.33124 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.33852 274.5
[M+Na]+ 922.32046 285.0
[M-H]- 898.32396 277.6
[M+NH4]+ 917.36506 280.2
[M+K]+ 938.29440 277.5
[M+H-H2O]+ 882.32850 253.4
[M+HCOO]- 944.32944 280.7
[M+CH3COO]- 958.34509 283.2
[M+Na-2H]- 920.30591 290.4
[M]+ 899.33069 319.4
[M]- 899.33179 319.4
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