CID 15954041

[2r-(2r*,3s*,6s*)]-n-t-butyl-2-(2-hydroxy-3-phenylmethyl-4-aza-5-oxo-6-(1-methylpropyl)- -7-aza-8-oxo-8-(n-methyl-n-quinolin-2-ylmethylamino)octyl)benzamide

Structural Information

Molecular Formula
C39H49N5O4
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)N(C)CC3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C39H49N5O4/c1-7-26(2)35(42-38(48)44(6)25-30-22-21-28-17-12-14-20-32(28)40-30)37(47)41-33(23-27-15-9-8-10-16-27)34(45)24-29-18-11-13-19-31(29)36(46)43-39(3,4)5/h8-22,26,33-35,45H,7,23-25H2,1-6H3,(H,41,47)(H,42,48)(H,43,46)/t26-,33-,34+,35-/m0/s1
InChIKey
KESIDYFCBHPAQY-ILTICVEYSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.3785 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.38578 257.4
[M+Na]+ 674.36772 251.3
[M-H]- 650.37122 263.3
[M+NH4]+ 669.41232 254.2
[M+K]+ 690.34166 250.2
[M+H-H2O]+ 634.37576 245.2
[M+HCOO]- 696.37670 268.4
[M+CH3COO]- 710.39235 283.6
[M+Na-2H]- 672.35317 253.7
[M]+ 651.37795 257.3
[M]- 651.37905 257.3
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.