CID 502962

2-ethylbutanoyl-tbg-nhch(2-oxononyl)-co-asp-leu-oh

Structural Information

Molecular Formula
C33H58N4O9
SMILES
CCCCCCCC(=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(C)(C)C)NC(=O)C(CC)CC
InChI
InChI=1S/C33H58N4O9/c1-9-12-13-14-15-16-22(38)18-23(35-31(44)27(33(6,7)8)37-28(41)21(10-2)11-3)29(42)34-24(19-26(39)40)30(43)36-25(32(45)46)17-20(4)5/h20-21,23-25,27H,9-19H2,1-8H3,(H,34,42)(H,35,44)(H,36,43)(H,37,41)(H,39,40)(H,45,46)/t23?,24-,25-,27+/m0/s1
InChIKey
JHDWYMDPFCDBEL-QVZFMRBZSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.42035 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.42763 239.1
[M+Na]+ 677.40957 251.7
[M-H]- 653.41307 255.9
[M+NH4]+ 672.45417 255.9
[M+K]+ 693.38351 253.4
[M+H-H2O]+ 637.41761 239.1
[M+HCOO]- 699.41855 214.0
[M+CH3COO]- 713.43420 282.1
[M+Na-2H]- 675.39502 231.4
[M]+ 654.41980 233.2
[M]- 654.42090 233.2
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.