CID 24794466

Difelikefalin

Structural Information

Molecular Formula
C36H53N7O6
SMILES
CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(CC1)(C(=O)O)N)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1
InChIKey
FWMNVWWHGCHHJJ-SKKKGAJSSA-N
Compound name
4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

36
References

213525
Patents

679.40576 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.41304 253.2
[M+Na]+ 702.39498 255.2
[M-H]- 678.39848 254.2
[M+NH4]+ 697.43958 255.9
[M+K]+ 718.36892 248.9
[M+H-H2O]+ 662.40302 230.6
[M+HCOO]- 724.40396 256.9
[M+CH3COO]- 738.41961 290.2
[M+Na-2H]- 700.38043 286.7
[M]+ 679.40521 291.6
[M]- 679.40631 291.6
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