CID 11308712

Chembl375712

Structural Information

Molecular Formula
C42H52N4O9
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@H]1C[C@@H](C=C1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C2CCCCC2)C(=O)OC)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C42H52N4O9/c1-6-13-32(41(50)51)44-38(47)30-20-28(55-35-23-33(25-14-9-7-10-15-25)43-34-22-27(53-4)18-19-29(34)35)21-31(30)39(48)45-36(24(2)3)40(49)46-37(42(52)54-5)26-16-11-8-12-17-26/h7,9-10,14-15,18-19,21-24,26,28,30,32,36-37H,6,8,11-13,16-17,20H2,1-5H3,(H,44,47)(H,45,48)(H,46,49)(H,50,51)/t28-,30-,32-,36-,37-/m0/s1
InChIKey
KYRGQIVRUVJEGX-RORCCQCLSA-N
Compound name
(2S)-2-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

756.3734 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.38068 267.7
[M+Na]+ 779.36262 272.5
[M-H]- 755.36612 271.4
[M+NH4]+ 774.40722 271.7
[M+K]+ 795.33656 260.9
[M+H-H2O]+ 739.37066 256.7
[M+HCOO]- 801.37160 272.6
[M+CH3COO]- 815.38725 297.4
[M+Na-2H]- 777.34807 292.5
[M]+ 756.37285 303.4
[M]- 756.37395 303.4
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