CID 123792

Myelopeptides

Structural Information

Molecular Formula
C35H48N6O8
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C35H48N6O8/c1-21(2)17-26(39-31(44)25(36)18-23-11-6-4-7-12-23)32(45)37-20-29(43)38-27(19-24-13-8-5-9-14-24)34(47)41-16-10-15-28(41)33(46)40-30(22(3)42)35(48)49/h4-9,11-14,21-22,25-28,30,42H,10,15-20,36H2,1-3H3,(H,37,45)(H,38,43)(H,39,44)(H,40,46)(H,48,49)/t22-,25-,26+,27+,28+,30+/m1/s1
InChIKey
GJQDTIRGBUXHLF-PKNHJBQWSA-N
Compound name
(2S,3R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

179
References

21
Patents

680.35333 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.36061 254.6
[M+Na]+ 703.34255 255.9
[M-H]- 679.34605 258.1
[M+NH4]+ 698.38715 257.8
[M+K]+ 719.31649 252.4
[M+H-H2O]+ 663.35059 231.5
[M+HCOO]- 725.35153 258.6
[M+CH3COO]- 739.36718 285.5
[M+Na-2H]- 701.32800 283.5
[M]+ 680.35278 293.5
[M]- 680.35388 293.5
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