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]+ 683.45894 236.7
[M+Na]+ 705.44088 248.7
[M-H]- 681.44438 255.2
[M+NH4]+ 700.48548 254.8
[M+K]+ 721.41482 252.6
[M+H-H2O]+ 665.44892 235.0
[M+HCOO]- 727.44986 211.9
[M+CH3COO]- 741.46551 287.3
[M+Na-2H]- 703.42633 229.3
[M]+ 682.45111 233.1
[M]- 682.45221 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.