CID 491153

Schembl14032409

Structural Information

Molecular Formula
C39H43N7O11
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C39H43N7O11/c47-33(18-44(19-34(48)49)11-12-45(20-35(50)51)21-36(52)53)41-26-7-8-29-28(16-26)25(17-40-29)15-31(39(55)56)43-38(54)23-6-9-32-30(14-23)42-37(24-10-13-57-22-24)46(32)27-4-2-1-3-5-27/h6-10,13-14,16-17,22,27,31,40H,1-5,11-12,15,18-21H2,(H,41,47)(H,43,54)(H,48,49)(H,50,51)(H,52,53)(H,55,56)/t31-/m0/s1
InChIKey
LBTYTVHWLJLTPW-HKBQPEDESA-N
Compound name
(2S)-3-[5-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

785.30206 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.30934 260.2
[M+Na]+ 808.29128 263.5
[M-H]- 784.29478 262.4
[M+NH4]+ 803.33588 263.6
[M+K]+ 824.26522 265.3
[M+H-H2O]+ 768.29932 239.6
[M+HCOO]- 830.30026 264.2
[M+CH3COO]- 844.31591 267.1
[M+Na-2H]- 806.27673 273.9
[M]+ 785.30151 295.1
[M]- 785.30261 295.1
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