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]+ 711.49028 257.2
[M+Na]+ 733.47222 269.8
[M-H]- 709.47572 271.3
[M+NH4]+ 728.51682 273.9
[M+K]+ 749.44616 272.2
[M+H-H2O]+ 693.48026 258.9
[M+HCOO]- 755.48120 227.2
[M+CH3COO]- 769.49685 293.3
[M+Na-2H]- 731.45767 247.7
[M]+ 710.48245 250.2
[M]- 710.48355 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.