CID 115085

Tyr-mif-1

Structural Information

Molecular Formula
C22H33N5O5
SMILES
CCCC[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C22H33N5O5/c1-2-3-5-17(20(30)25-13-19(24)29)26-21(31)18-6-4-11-27(18)22(32)16(23)12-14-7-9-15(28)10-8-14/h7-10,16-18,28H,2-6,11-13,23H2,1H3,(H2,24,29)(H,25,30)(H,26,31)/t16-,17-,18-/m0/s1
InChIKey
SEAGUNDLDLZLLQ-BZSNNMDCSA-N
Compound name
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

109
References

11
Patents

447.24817 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.25545 206.9
[M+Na]+ 470.23739 206.9
[M+NH4]+ 465.28199 207.1
[M+K]+ 486.21133 208.9
[M-H]- 446.24089 205.7
[M+Na-2H]- 468.22284 204.9
[M]+ 447.24762 205.2
[M]- 447.24872 205.2
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