CID 44269000

Pd-170292

Structural Information

Molecular Formula
C38H49N5O6
SMILES
CC1=CC=CC=C1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@](C)(CC2=CNC3=CC=CC=C32)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C38H49N5O6/c1-23-9-3-5-12-31(23)42-36(47)39-14-8-7-10-29(20-33(44)45)41-35(46)38(2,21-28-22-40-32-13-6-4-11-30(28)32)43-37(48)49-34-26-16-24-15-25(18-26)19-27(34)17-24/h3-6,9,11-13,22,24-27,29,34,40H,7-8,10,14-21H2,1-2H3,(H,41,46)(H,43,48)(H,44,45)(H2,39,42,47)/t24?,25?,26?,27?,29-,34?,38+/m0/s1
InChIKey
LMIPXHAXVWAMTP-VUFPLIBQSA-N
Compound name
(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

671.3683 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.37558 234.9
[M+Na]+ 694.35752 224.1
[M-H]- 670.36102 229.8
[M+NH4]+ 689.40212 236.6
[M+K]+ 710.33146 224.3
[M+H-H2O]+ 654.36556 226.6
[M+HCOO]- 716.36650 232.3
[M+CH3COO]- 730.38215 284.2
[M+Na-2H]- 692.34297 256.9
[M]+ 671.36775 235.8
[M]- 671.36885 235.8
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.