CID 504197

Chembl273735

Structural Information

Molecular Formula
C35H53N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C35H53N7O10/c1-6-20(5)28(42-31(47)23(15-19(3)4)39-32(48)26-18-36-13-14-37-26)33(49)40-24(16-21-11-9-8-10-12-21)30(46)38-22(7-2)29(45)34(50)41-25(35(51)52)17-27(43)44/h13-14,18-25,28H,6-12,15-17H2,1-5H3,(H,38,46)(H,39,48)(H,40,49)(H,41,50)(H,42,47)(H,43,44)(H,51,52)/t20-,22-,23-,24-,25-,28-/m0/s1
InChIKey
DDPGEJCVECKYJW-YWSWAUPDSA-N
Compound name
(2S)-2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.3854 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.39268 259.9
[M+Na]+ 754.37462 256.7
[M-H]- 730.37812 261.5
[M+NH4]+ 749.41922 260.8
[M+K]+ 770.34856 248.7
[M+H-H2O]+ 714.38266 236.3
[M+HCOO]- 776.38360 261.7
[M+CH3COO]- 790.39925 296.2
[M+Na-2H]- 752.36007 290.6
[M]+ 731.38485 295.2
[M]- 731.38595 295.2
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.