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

45
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

patents stripe