CID 11468353

Schembl3046364

Structural Information

Molecular Formula
C42H54N4O9
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](C[C@H]1C(=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/C42H54N4O9/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/h7,9-10,14-15,18-19,22-24,26,28,30-32,36-37H,6,8,11-13,16-17,20-21H2,1-5H3,(H,44,47)(H,45,48)(H,46,49)(H,50,51)/t28-,30-,31-,32+,36+,37+/m1/s1
InChIKey
YDOYXICNTWKXAY-FZNINIPZSA-N
Compound name
(2S)-2-[[(1R,2R,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)oxycyclopentanecarbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

758.3891 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.39638 269.5
[M+Na]+ 781.37832 273.3
[M-H]- 757.38182 272.2
[M+NH4]+ 776.42292 272.7
[M+K]+ 797.35226 259.8
[M+H-H2O]+ 741.38636 256.7
[M+HCOO]- 803.38730 273.5
[M+CH3COO]- 817.40295 298.0
[M+Na-2H]- 779.36377 293.9
[M]+ 758.38855 303.2
[M]- 758.38965 303.2
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