CID 491120

(2s)-2-[[1-[(1s,2s)-2-hydroxycyclopentyl]-2-tetrahydrofuran-3-yl-benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C28H30N4O6
SMILES
C1C[C@@H]([C@H](C1)O)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6CCOC6
InChI
InChI=1S/C28H30N4O6/c33-18-5-6-20-19(12-18)17(13-29-20)11-22(28(36)37)31-27(35)15-4-7-23-21(10-15)30-26(16-8-9-38-14-16)32(23)24-2-1-3-25(24)34/h4-7,10,12-13,16,22,24-25,29,33-34H,1-3,8-9,11,14H2,(H,31,35)(H,36,37)/t16?,22-,24-,25-/m0/s1
InChIKey
XEECQABDDQDFBF-SAUWOVCMSA-N
Compound name
(2S)-2-[[1-[(1S,2S)-2-hydroxycyclopentyl]-2-(oxolan-3-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

518.21655 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.22383 211.0
[M+Na]+ 541.20577 213.5
[M-H]- 517.20927 220.4
[M+NH4]+ 536.25037 217.2
[M+K]+ 557.17971 211.0
[M+H-H2O]+ 501.21381 205.4
[M+HCOO]- 563.21475 221.9
[M+CH3COO]- 577.23040 217.1
[M+Na-2H]- 539.19122 202.8
[M]+ 518.21600 210.9
[M]- 518.21710 210.9
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.