CID 512987

(3s)-4-[[(1s)-1-carboxy-3-methyl-butyl]amino]-3-[[(2s)-2-[[(2s)-2-(2-ethylbutanoylamino)-3-methyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-2,2-dimethyl-4-oxo-butanoic acid

Structural Information

Molecular Formula
C31H53N5O9
SMILES
CCC(CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C(=O)O
InChI
InChI=1S/C31H53N5O9/c1-9-19(10-2)25(38)34-23(18(5)6)27(40)32-20(16-22(37)36-13-11-12-14-36)26(39)35-24(31(7,8)30(44)45)28(41)33-21(29(42)43)15-17(3)4/h17-21,23-24H,9-16H2,1-8H3,(H,32,40)(H,33,41)(H,34,38)(H,35,39)(H,42,43)(H,44,45)/t20-,21-,23-,24+/m0/s1
InChIKey
KLAMEKSKVNJLFM-HIGZBPRKSA-N
Compound name
(3S)-4-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.38434 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.39162 230.2
[M+Na]+ 662.37356 247.5
[M-H]- 638.37706 250.0
[M+NH4]+ 657.41816 249.4
[M+K]+ 678.34750 244.9
[M+H-H2O]+ 622.38160 232.9
[M+HCOO]- 684.38254 208.5
[M+CH3COO]- 698.39819 277.5
[M+Na-2H]- 660.35901 266.3
[M]+ 639.38379 224.9
[M]- 639.38489 224.9
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.