CID 3081446

Cholecystokinin pentapeptide

Structural Information

Molecular Formula
C31H39N7O7S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CN
InChI
InChI=1S/C31H39N7O7S/c1-46-12-11-22(36-30(44)24(35-26(39)16-32)14-19-17-34-21-10-6-5-9-20(19)21)29(43)38-25(15-27(40)41)31(45)37-23(28(33)42)13-18-7-3-2-4-8-18/h2-10,17,22-25,34H,11-16,32H2,1H3,(H2,33,42)(H,35,39)(H,36,44)(H,37,45)(H,38,43)(H,40,41)/t22-,23-,24-,25-/m0/s1
InChIKey
AGNHQKAXUWFRGP-QORCZRPOSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

190
Patents

653.2632 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.27048 249.4
[M+Na]+ 676.25242 256.4
[M+NH4]+ 671.29702 255.0
[M+K]+ 692.22636 247.7
[M-H]- 652.25592 248.6
[M+Na-2H]- 674.23787 268.1
[M]+ 653.26265 253.4
[M]- 653.26375 253.4
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