CID 502958

2-ethylbutanoyl-ile-nhch(2-oxotridecyl)-co-asp-leu-oh

Structural Information

Molecular Formula
C37H66N4O9
SMILES
CCCCCCCCCCCC(=O)CC(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C(CC)CC
InChI
InChI=1S/C37H66N4O9/c1-8-12-13-14-15-16-17-18-19-20-27(42)22-28(39-36(48)32(25(7)9-2)41-33(45)26(10-3)11-4)34(46)38-29(23-31(43)44)35(47)40-30(37(49)50)21-24(5)6/h24-26,28-30,32H,8-23H2,1-7H3,(H,38,46)(H,39,48)(H,40,47)(H,41,45)(H,43,44)(H,49,50)/t25-,28?,29-,30-,32-/m0/s1
InChIKey
MJUPCFJMNQZLBF-IXBZKNFHSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-2-(2-ethylbutanoylamino)-3-methylpentanoyl]amino]-4-oxopentadecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.483 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.490276 257.2
[M+Na]+ 733.472218 269.8
[M-H]- 709.475724 271.3
[M+NH4]+ 728.516823 273.9
[M+K]+ 749.446158 272.2
[M+H-H2O]+ 693.480260 258.9
[M+HCOO]- 755.481201 227.2
[M+CH3COO]- 769.496851 293.3
[M+Na-2H]- 731.457666 247.7
[M]+ 710.48245142 250.2
[M]- 710.48354858 250.2
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.