CID 502961

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

Structural Information

Molecular Formula
C31H54N4O9
SMILES
CCCCCC(=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/C31H54N4O9/c1-9-12-13-14-20(36)16-21(33-29(42)25(31(6,7)8)35-26(39)19(10-2)11-3)27(40)32-22(17-24(37)38)28(41)34-23(30(43)44)15-18(4)5/h18-19,21-23,25H,9-17H2,1-8H3,(H,32,40)(H,33,42)(H,34,41)(H,35,39)(H,37,38)(H,43,44)/t21?,22-,23-,25+/m0/s1
InChIKey
DJNZYKVCIKNTKX-IVXNLOMBSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxononanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.3891 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.39638 233.0
[M+Na]+ 649.37832 245.9
[M-H]- 625.38182 250.5
[M+NH4]+ 644.42292 249.8
[M+K]+ 665.35226 246.8
[M+H-H2O]+ 609.38636 233.2
[M+HCOO]- 671.38730 208.8
[M+CH3COO]- 685.40295 277.0
[M+Na-2H]- 647.36377 226.0
[M]+ 626.38855 226.9
[M]- 626.38965 226.9
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.