CID 501745

Pyridine-co-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C36H50N8O8
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC=CC=N3)O
InChI
InChI=1S/C36H50N8O8/c1-5-21(4)29(35(51)42-28(20(2)3)31(38)47)43-34(50)26-15-11-17-44(26)36(52)30(46)24(18-22-12-7-6-8-13-22)40-33(49)25(19-27(37)45)41-32(48)23-14-9-10-16-39-23/h6-10,12-14,16,20-21,24-26,28-30,46H,5,11,15,17-19H2,1-4H3,(H2,37,45)(H2,38,47)(H,40,49)(H,41,48)(H,42,51)(H,43,50)/t21-,24+,25+,26+,28+,29+,30+/m1/s1
InChIKey
OZJBVUWKEGLFBY-LOCHZAJOSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(pyridine-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.3752 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.38248 262.9
[M+Na]+ 745.36442 262.7
[M-H]- 721.36792 266.2
[M+NH4]+ 740.40902 265.6
[M+K]+ 761.33836 258.8
[M+H-H2O]+ 705.37246 238.8
[M+HCOO]- 767.37340 266.2
[M+CH3COO]- 781.38905 298.1
[M+Na-2H]- 743.34987 292.2
[M]+ 722.37465 305.0
[M]- 722.37575 305.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.