CID 515373

Chembl319181

Structural Information

Molecular Formula
C31H55N5O8
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)CO)C(C)(C)C
InChI
InChI=1S/C31H55N5O8/c1-9-19(10-2)26(41)35-25(31(6,7)8)29(44)34-21(15-23(38)36-13-11-12-14-36)28(43)33-22(16-24(39)40)27(42)32-20(18-37)17-30(3,4)5/h19-22,25,37H,9-18H2,1-8H3,(H,32,42)(H,33,43)(H,34,44)(H,35,41)(H,39,40)/t20-,21-,22-,25+/m0/s1
InChIKey
FRGLXCLYMCTBIK-DEJKCJRPSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.4051 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.41238 228.2
[M+Na]+ 648.39432 244.4
[M-H]- 624.39782 246.1
[M+NH4]+ 643.43892 243.8
[M+K]+ 664.36826 241.4
[M+H-H2O]+ 608.40236 227.6
[M+HCOO]- 670.40330 213.8
[M+CH3COO]- 684.41895 272.7
[M+Na-2H]- 646.37977 220.9
[M]+ 625.40455 223.2
[M]- 625.40565 223.2
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.