CID 5273290

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

Structural Information

Molecular Formula
C38H67N7O10
SMILES
CCCCCC(=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/C38H67N7O10/c1-11-12-13-14-30(48)44-38(8,9)37(54)45-20-24(46)19-28(45)34(51)41-26(17-21(2)3)33(50)43-31(23(6)7)35(52)40-25(15-16-29(39)47)32(49)42-27(18-22(4)5)36(53)55-10/h21-28,31,46H,11-20H2,1-10H3,(H2,39,47)(H,40,52)(H,41,51)(H,42,49)(H,43,50)(H,44,48)/t24-,25-,26-,27-,28-,31-/m0/s1
InChIKey
OSXKMANCRHZHSQ-POOCDACNSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[2-(hexanoylamino)-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

781.49493 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.50221 267.7
[M+Na]+ 804.48415 265.3
[M-H]- 780.48765 272.3
[M+NH4]+ 799.52875 269.8
[M+K]+ 820.45809 260.8
[M+H-H2O]+ 764.49219 246.5
[M+HCOO]- 826.49313 270.4
[M+CH3COO]- 840.50878 310.6
[M+Na-2H]- 802.46960 301.4
[M]+ 781.49438 302.0
[M]- 781.49548 302.0
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.