CID 484228

(2s,3as,7as)-1-[(2s,3s)-3-(quinol-2-ylcarbonyl-l-valyl)amino-2-hydroxy-4-phenylbutanoyl)octahydroindole-2-n'-t-butylcarboxamide

Structural Information

Molecular Formula
C38H49N5O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C38H49N5O5/c1-23(2)32(41-34(45)28-20-19-25-15-9-11-17-27(25)39-28)36(47)40-29(21-24-13-7-6-8-14-24)33(44)37(48)43-30-18-12-10-16-26(30)22-31(43)35(46)42-38(3,4)5/h6-9,11,13-15,17,19-20,23,26,29-33,44H,10,12,16,18,21-22H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t26-,29-,30-,31-,32-,33-/m0/s1
InChIKey
JIXPSOBBMYRYIW-NABDUWAGSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-4-[(2S,3aS,7aS)-2-(tert-butylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.37335 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.38063 248.5
[M+Na]+ 678.36257 240.9
[M-H]- 654.36607 252.4
[M+NH4]+ 673.40717 246.0
[M+K]+ 694.33651 239.9
[M+H-H2O]+ 638.37061 238.7
[M+HCOO]- 700.37155 251.3
[M+CH3COO]- 714.38720 278.9
[M+Na-2H]- 676.34802 242.0
[M]+ 655.37280 243.0
[M]- 655.37390 243.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.