CID 5273294

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

Structural Information

Molecular Formula
C50H87N7O10
SMILES
CCCCC/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/C50H87N7O10/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/h15-16,18-19,33-40,43,58H,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)/b16-15+,19-18+/t36-,37-,38-,39-,40-,43-/m0/s1
InChIKey
GFSWHCMIBXWWFL-WZPPVUCJSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]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

945.6514 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.65868 296.5
[M+Na]+ 968.64062 293.9
[M-H]- 944.64412 301.3
[M+NH4]+ 963.68522 298.3
[M+K]+ 984.61456 287.8
[M+H-H2O]+ 928.64866 274.2
[M+HCOO]- 990.64960 298.2
[M+CH3COO]- 1004.6653 336.5
[M+Na-2H]- 966.62607 330.9
[M]+ 945.65085 330.0
[M]- 945.65195 330.0
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.