CID 5486820

Enkephalin-met, ala(2)-

Structural Information

Molecular Formula
C28H37N5O7S
SMILES
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C28H37N5O7S/c1-17(31-26(37)21(29)14-19-8-10-20(34)11-9-19)25(36)30-16-24(35)32-23(15-18-6-4-3-5-7-18)27(38)33-22(28(39)40)12-13-41-2/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)(H,33,38)(H,39,40)/t17-,21+,22+,23+/m1/s1
InChIKey
MHNSNPIYASDSCR-SZOBAZRNSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

64
References

40
Patents

587.2414 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.24868 237.3
[M+Na]+ 610.23062 230.1
[M-H]- 586.23412 237.3
[M+NH4]+ 605.27522 235.5
[M+K]+ 626.20456 230.0
[M+H-H2O]+ 570.23866 226.6
[M+HCOO]- 632.23960 246.1
[M+CH3COO]- 646.25525 266.3
[M+Na-2H]- 608.21607 229.6
[M]+ 587.24085 235.8
[M]- 587.24195 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