CID 16729680

Chembl413717

Structural Information

Molecular Formula
C43H55N5O8
SMILES
CCC[C@@H](C(=O)O)NC(=O)C1CC(C=C1C(=O)N[C@H](C(=O)N[C@@H](C2CCCCC2)C(=O)NC)C(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C43H55N5O8/c1-7-14-32(42(53)54)46-38(49)30-21-28(56-35-24-33(25-15-10-8-11-16-25)45-34-23-27(55-6)19-20-29(34)35)22-31(30)39(50)48-37(43(2,3)4)41(52)47-36(40(51)44-5)26-17-12-9-13-18-26/h8,10-11,15-16,19-20,22-24,26,28,30,32,36-37H,7,9,12-14,17-18,21H2,1-6H3,(H,44,51)(H,46,49)(H,47,52)(H,48,50)(H,53,54)/t28?,30?,32-,36-,37+/m0/s1
InChIKey
UAATUVIJOYTBES-YFCOPDETSA-N
Compound name
(2S)-2-[[2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-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

0
Patents

769.4051 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.41238 269.3
[M+Na]+ 792.39432 274.3
[M-H]- 768.39782 272.2
[M+NH4]+ 787.43892 273.0
[M+K]+ 808.36826 267.2
[M+H-H2O]+ 752.40236 246.7
[M+HCOO]- 814.40330 273.8
[M+CH3COO]- 828.41895 302.3
[M+Na-2H]- 790.37977 295.1
[M]+ 769.40455 304.9
[M]- 769.40565 304.9
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

No patent data available for this compound.