CID 504195

Chembl13181

Structural Information

Molecular Formula
C35H55N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NC(C)(C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C35H55N7O8/c1-8-21(5)27(41-30(45)24(17-20(3)4)39-31(46)26-19-36-15-16-37-26)32(47)40-25(18-22-13-11-10-12-14-22)29(44)38-23(9-2)28(43)33(48)42-35(6,7)34(49)50/h15-16,19-25,27H,8-14,17-18H2,1-7H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)(H,42,48)(H,49,50)/t21-,23-,24-,25-,27-/m0/s1
InChIKey
MOKCQXJOFRVNNW-IYBBNNOUSA-N
Compound name
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]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.4112 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.41848 253.6
[M+Na]+ 724.40042 252.8
[M-H]- 700.40392 254.7
[M+NH4]+ 719.44502 252.6
[M+K]+ 740.37436 243.3
[M+H-H2O]+ 684.40846 230.6
[M+HCOO]- 746.40940 256.2
[M+CH3COO]- 760.42505 292.8
[M+Na-2H]- 722.38587 283.8
[M]+ 701.41065 289.0
[M]- 701.41175 289.0
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.