CID 15959335

Schembl3045828

Structural Information

Molecular Formula
C43H57N5O8
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](C[C@H]1C(=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/C43H57N5O8/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/h8,10-11,15-16,19-20,23-24,26,28,30-32,36-37H,7,9,12-14,17-18,21-22H2,1-6H3,(H,44,51)(H,46,49)(H,47,52)(H,48,50)(H,53,54)/t28-,30-,31-,32+,36+,37-/m1/s1
InChIKey
FDKWMCLHDJOHTA-BFSFELJHSA-N
Compound name
(2S)-2-[[(1R,2R,4S)-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)oxycyclopentanecarbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

771.4207 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.42798 270.5
[M+Na]+ 794.40992 274.9
[M-H]- 770.41342 272.9
[M+NH4]+ 789.45452 273.9
[M+K]+ 810.38386 268.4
[M+H-H2O]+ 754.41796 247.9
[M+HCOO]- 816.41890 274.7
[M+CH3COO]- 830.43455 302.9
[M+Na-2H]- 792.39537 296.4
[M]+ 771.42015 304.6
[M]- 771.42125 304.6
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