CID 466621

Bdbm1251

Structural Information

Molecular Formula
C37H51N5O6
SMILES
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)O)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(C)(C)C
InChI
InChI=1S/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23?,27-,30-,31+,33-/m0/s1
InChIKey
LUQGXGNLGWQNMB-ZUBCXBDMSA-N
Compound name
(2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[[(2S)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-N'-pentan-3-ylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

661.3839 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.39118 256.7
[M+Na]+ 684.37312 248.3
[M-H]- 660.37662 256.8
[M+NH4]+ 679.41772 252.0
[M+K]+ 700.34706 249.5
[M+H-H2O]+ 644.38116 246.7
[M+HCOO]- 706.38210 263.3
[M+CH3COO]- 720.39775 282.3
[M+Na-2H]- 682.35857 250.0
[M]+ 661.38335 255.7
[M]- 661.38445 255.7
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.