CID 491696

Schembl6711001

Structural Information

Molecular Formula
C39H48N6O6
SMILES
CC(CCC1=CC=CC=C1)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H48N6O6/c1-26(19-20-27-13-7-5-8-14-27)45(44-38(50)51-39(2,3)4)25-34(46)32(23-28-15-9-6-10-16-28)42-37(49)33(24-35(40)47)43-36(48)31-22-21-29-17-11-12-18-30(29)41-31/h5-18,21-22,26,32-34,46H,19-20,23-25H2,1-4H3,(H2,40,47)(H,42,49)(H,43,48)(H,44,50)/t26?,32-,33-,34+/m0/s1
InChIKey
OZFKVGYFZFDFIG-UCUVKBKZSA-N
Compound name
tert-butyl N-[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(4-phenylbutan-2-yl)amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

696.3635 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.37078 258.5
[M+Na]+ 719.35272 250.0
[M-H]- 695.35622 263.6
[M+NH4]+ 714.39732 252.4
[M+K]+ 735.32666 251.8
[M+H-H2O]+ 679.36076 246.3
[M+HCOO]- 741.36170 269.6
[M+CH3COO]- 755.37735 291.5
[M+Na-2H]- 717.33817 255.9
[M]+ 696.36295 257.9
[M]- 696.36405 257.9
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

patents stripe