CID 5273291

Decanoyl-(.alpha.-methyl)alanyl-(trans-4-hydroxy)-prolyl-leucyl-valyl-glutaminyl-leucine methyl ester (decanoyl-aib-(trans-4-hydroxy)pro-leu-val-gln-leu-ome)

Structural Information

Molecular Formula
C42H75N7O10
SMILES
CCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)OC)O
InChI
InChI=1S/C42H75N7O10/c1-11-12-13-14-15-16-17-18-34(52)48-42(8,9)41(58)49-24-28(50)23-32(49)38(55)45-30(21-25(2)3)37(54)47-35(27(6)7)39(56)44-29(19-20-33(43)51)36(53)46-31(22-26(4)5)40(57)59-10/h25-32,35,50H,11-24H2,1-10H3,(H2,43,51)(H,44,56)(H,45,55)(H,46,53)(H,47,54)(H,48,52)/t28-,29-,30-,31-,32-,35-/m0/s1
InChIKey
UQSACMRCTSTQLS-ZABOXFJKSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[2-(decanoylamino)-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

837.55756 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.56484 278.5
[M+Na]+ 860.54678 276.2
[M-H]- 836.55028 283.2
[M+NH4]+ 855.59138 280.5
[M+K]+ 876.52072 271.1
[M+H-H2O]+ 820.55482 257.0
[M+HCOO]- 882.55576 280.9
[M+CH3COO]- 896.57141 320.0
[M+Na-2H]- 858.53223 312.5
[M]+ 837.55701 312.7
[M]- 837.55811 312.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.