CID 16729679

Chembl437363

Structural Information

Molecular Formula
C33H37N3O8
SMILES
CC[C@@H](C(=O)O)NC(=O)C1CC(C=C1C(=O)N[C@@H](C(C)C)C(=O)OC)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4
InChI
InChI=1S/C33H37N3O8/c1-6-25(32(39)40)35-30(37)23-14-21(15-24(23)31(38)36-29(18(2)3)33(41)43-5)44-28-17-26(19-10-8-7-9-11-19)34-27-16-20(42-4)12-13-22(27)28/h7-13,15-18,21,23,25,29H,6,14H2,1-5H3,(H,35,37)(H,36,38)(H,39,40)/t21?,23?,25-,29-/m0/s1
InChIKey
WOSROUJVJYRGME-KYXJFOASSA-N
Compound name
(2S)-2-[[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

603.25806 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.26534 241.2
[M+Na]+ 626.24728 239.4
[M-H]- 602.25078 248.0
[M+NH4]+ 621.29188 242.0
[M+K]+ 642.22122 239.8
[M+H-H2O]+ 586.25532 231.0
[M+HCOO]- 648.25626 253.4
[M+CH3COO]- 662.27191 267.2
[M+Na-2H]- 624.23273 233.3
[M]+ 603.25751 245.5
[M]- 603.25861 245.5
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