CID 502963

2-ethylbutanoyl-tbg-nhch(2-oxononyl)-co-nhch[c(ch3)2cooh]-co-leu-oh

Structural Information

Molecular Formula
C35H62N4O9
SMILES
CCCCCCCC(=O)CC(C(=O)NC(C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C(=O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)C(CC)CC
InChI
InChI=1S/C35H62N4O9/c1-11-14-15-16-17-18-23(40)20-24(36-30(43)26(34(6,7)8)38-28(41)22(12-2)13-3)29(42)39-27(35(9,10)33(47)48)31(44)37-25(32(45)46)19-21(4)5/h21-22,24-27H,11-20H2,1-10H3,(H,36,43)(H,37,44)(H,38,41)(H,39,42)(H,45,46)(H,47,48)/t24?,25-,26+,27?/m0/s1
InChIKey
BVVLKHGJOGMYCX-RUZKSTDQSA-N
Compound name
4-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-[[2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxoundecanoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.45166 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.458936 236.7
[M+Na]+ 705.440878 248.7
[M-H]- 681.444384 255.2
[M+NH4]+ 700.485483 254.8
[M+K]+ 721.414818 252.6
[M+H-H2O]+ 665.448920 235.0
[M+HCOO]- 727.449861 211.9
[M+CH3COO]- 741.465511 287.3
[M+Na-2H]- 703.426326 229.3
[M]+ 682.45111142 233.1
[M]- 682.45220858 233.1
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.