CID 491143

Schembl5107715

Structural Information

Molecular Formula
C30H30N4O5
SMILES
CN1C=C(C2=C1C=CC(=C2)O)C[C@@H](C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C30H30N4O5/c1-33-16-20(23-15-22(35)8-10-26(23)33)14-25(30(37)38)32-29(36)18-7-9-27-24(13-18)31-28(19-11-12-39-17-19)34(27)21-5-3-2-4-6-21/h7-13,15-17,21,25,35H,2-6,14H2,1H3,(H,32,36)(H,37,38)/t25-/m0/s1
InChIKey
IGGHJVGXKNQTTB-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1-methylindol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

526.2216 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22888 219.5
[M+Na]+ 549.21082 223.7
[M-H]- 525.21432 230.3
[M+NH4]+ 544.25542 224.6
[M+K]+ 565.18476 219.9
[M+H-H2O]+ 509.21886 210.9
[M+HCOO]- 571.21980 232.5
[M+CH3COO]- 585.23545 226.0
[M+Na-2H]- 547.19627 213.4
[M]+ 526.22105 221.8
[M]- 526.22215 221.8
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