CID 10213156

Schembl3257545

Structural Information

Molecular Formula
C51H48N6O10
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(=O)C7=CC=C(C=C7)C(=O)C8=CC=CC=C8
InChI
InChI=1S/C51H48N6O10/c58-45(52-23-24-53-49(62)34-13-11-32(12-14-34)47(61)31-7-3-1-4-8-31)29-66-38-18-15-33(16-19-38)48-55-42-25-35(17-22-44(42)57(48)37-9-5-2-6-10-37)50(63)56-43(51(64)65)26-36-28-54-41-21-20-39(27-40(36)41)67-30-46(59)60/h1,3-4,7-8,11-22,25,27-28,37,43,54H,2,5-6,9-10,23-24,26,29-30H2,(H,52,58)(H,53,62)(H,56,63)(H,59,60)(H,64,65)/t43-/m0/s1
InChIKey
XDBIXCWKTXNJSY-QLKFWGTOSA-N
Compound name
(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(carboxymethoxy)-1H-indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

904.3432 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.35048 268.2
[M+Na]+ 927.33242 276.8
[M-H]- 903.33592 271.4
[M+NH4]+ 922.37702 273.1
[M+K]+ 943.30636 269.7
[M+H-H2O]+ 887.34046 245.0
[M+HCOO]- 949.34140 273.8
[M+CH3COO]- 963.35705 276.5
[M+Na-2H]- 925.31787 283.8
[M]+ 904.34265 309.3
[M]- 904.34375 309.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe