CID 515352

(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-(cyclohexanecarbonylamino)-3-methyl-pentanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C31H51N5O9
SMILES
CCC(C)[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(=O)O)NC(=O)C2CCCCC2
InChI
InChI=1S/C31H51N5O9/c1-5-19(4)26(35-27(40)20-11-7-6-8-12-20)30(43)33-21(16-24(37)36-13-9-10-14-36)28(41)32-22(17-25(38)39)29(42)34-23(31(44)45)15-18(2)3/h18-23,26H,5-17H2,1-4H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)(H,38,39)(H,44,45)/t19?,21-,22-,23-,26-/m0/s1
InChIKey
ZNVWRUGZXGDKBO-KSXWOPMJSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

637.36865 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.37593 236.2
[M+Na]+ 660.35787 255.1
[M-H]- 636.36137 253.6
[M+NH4]+ 655.40247 252.6
[M+K]+ 676.33181 247.4
[M+H-H2O]+ 620.36591 241.4
[M+HCOO]- 682.36685 221.8
[M+CH3COO]- 696.38250 275.2
[M+Na-2H]- 658.34332 270.9
[M]+ 637.36810 272.9
[M]- 637.36920 272.9
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.