CID 443363

Met-enkephalin

Structural Information

Molecular Formula
C27H35N5O7S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1
InChIKey
YFGBQHOOROIVKG-FKBYEOEOSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4499
References

5384
Patents

573.2257 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.23298 232.7
[M+Na]+ 596.21492 226.3
[M-H]- 572.21842 232.9
[M+NH4]+ 591.25952 231.6
[M+K]+ 612.18886 225.4
[M+H-H2O]+ 556.22296 221.8
[M+HCOO]- 618.22390 242.8
[M+CH3COO]- 632.23955 262.6
[M+Na-2H]- 594.20037 226.5
[M]+ 573.22515 231.5
[M]- 573.22625 231.5
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