CID 3007866

Chembl366858

Structural Information

Molecular Formula
C37H49N7O10
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)C(=O)OC
InChI
InChI=1S/C37H49N7O10/c1-7-11-24(30(45)34(49)41-25(36(51)52)18-22-12-9-8-10-13-22)40-33(48)29-23(37(53)54-6)14-17-44(29)35(50)28(21(4)5)43-32(47)27(20(2)3)42-31(46)26-19-38-15-16-39-26/h8-10,12-13,15-16,19-21,23-25,27-29H,7,11,14,17-18H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t23-,24-,25-,27+,28+,29-/m0/s1
InChIKey
MDZUSCMSYNKTDC-AXPHTHLZSA-N
Compound name
(2S)-2-[[(3S)-3-[[(2S,3S)-3-methoxycarbonyl-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

751.35406 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.36134 260.5
[M+Na]+ 774.34328 260.4
[M-H]- 750.34678 262.9
[M+NH4]+ 769.38788 262.5
[M+K]+ 790.31722 251.5
[M+H-H2O]+ 734.35132 236.7
[M+HCOO]- 796.35226 263.3
[M+CH3COO]- 810.36791 297.2
[M+Na-2H]- 772.32873 283.9
[M]+ 751.35351 297.9
[M]- 751.35461 297.9
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

No patent data available for this compound.