CID 9897563

Enkephalin, pen(2,5)-

Structural Information

Molecular Formula
C30H41N5O7S2
SMILES
CC(C)([C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(=O)O)C(C)(C)S)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)S
InChI
InChI=1S/C30H41N5O7S2/c1-29(2,43)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44/h5-13,20-21,23-24,36,43-44H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1
InChIKey
MSKPPUMCXBULRR-WMIMKTLMSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1297
References

8
Patents

647.24475 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.25203 234.2
[M+Na]+ 670.23397 230.6
[M+NH4]+ 665.27857 253.0
[M+K]+ 686.20791 239.2
[M-H]- 646.23747 231.6
[M+Na-2H]- 668.21942 263.4
[M]+ 647.24420 232.6
[M]- 647.24530 232.6
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