CID 491294

(2s)-2-[[(1s)-2-(3-furyl)-1-[1-(hydroxymethyl)-2-methyl-propyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C28H28N4O6
SMILES
CC(C)C(CO)N1C2=C(C=C(C=C2)C(=O)N[C@@H](CC3=CNC4=C3C=C(C=C4)O)C(=O)O)N=C1C5=COC=C5
InChI
InChI=1S/C28H28N4O6/c1-15(2)25(13-33)32-24-6-3-16(9-22(24)30-26(32)17-7-8-38-14-17)27(35)31-23(28(36)37)10-18-12-29-21-5-4-19(34)11-20(18)21/h3-9,11-12,14-15,23,25,29,33-34H,10,13H2,1-2H3,(H,31,35)(H,36,37)/t23-,25?/m0/s1
InChIKey
ISJOALZHOODZGV-LFQPHHBNSA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-1-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.20087 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.20815 218.0
[M+Na]+ 539.19009 221.9
[M-H]- 515.19359 224.3
[M+NH4]+ 534.23469 222.5
[M+K]+ 555.16403 219.4
[M+H-H2O]+ 499.19813 211.0
[M+HCOO]- 561.19907 230.1
[M+CH3COO]- 575.21472 224.1
[M+Na-2H]- 537.17554 212.4
[M]+ 516.20032 222.7
[M]- 516.20142 222.7
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.