CID 5273295

Linolenoyl-(.alpha.-methyl)alanyl-(trans-4-hydroxy)prolyl-leucyl-valyl-glutaminly-leucine methyl ester (linoleoyl-aib-(trans-4-hydroxy)pro-leu-val-gln-leu-ome)

Structural Information

Molecular Formula
C50H85N7O10
SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=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/C50H85N7O10/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(60)56-50(8,9)49(66)57-32-36(58)31-40(57)46(63)53-38(29-33(2)3)45(62)55-43(35(6)7)47(64)52-37(27-28-41(51)59)44(61)54-39(30-34(4)5)48(65)67-10/h12-13,15-16,18-19,33-40,43,58H,11,14,17,20-32H2,1-10H3,(H2,51,59)(H,52,64)(H,53,63)(H,54,61)(H,55,62)(H,56,60)/b13-12+,16-15+,19-18+/t36-,37-,38-,39-,40-,43-/m0/s1
InChIKey
GTNLFBZYXDOVPO-FMFORXQJSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]amino]propanoyl]pyrrolidine-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

943.6358 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.64308 294.8
[M+Na]+ 966.62502 292.1
[M-H]- 942.62852 299.6
[M+NH4]+ 961.66962 296.5
[M+K]+ 982.59896 286.0
[M+H-H2O]+ 926.63306 272.4
[M+HCOO]- 988.63400 296.5
[M+CH3COO]- 1002.6497 335.6
[M+Na-2H]- 964.61047 329.1
[M]+ 943.63525 328.2
[M]- 943.63635 328.2
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.