CID 5273292

Hexadecanoyl-(.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
C48H87N7O10
SMILES
CCCCCCCCCCCCCCCC(=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/C48H87N7O10/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-40(58)54-48(8,9)47(64)55-30-34(56)29-38(55)44(61)51-36(27-31(2)3)43(60)53-41(33(6)7)45(62)50-35(25-26-39(49)57)42(59)52-37(28-32(4)5)46(63)65-10/h31-38,41,56H,11-30H2,1-10H3,(H2,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)(H,54,58)/t34-,35-,36-,37-,38-,41-/m0/s1
InChIKey
QQTMKVWLQMJMHK-ZXTHHVIFSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[2-(hexadecanoylamino)-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

921.6514 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.65868 294.6
[M+Na]+ 944.64062 292.3
[M-H]- 920.64412 299.2
[M+NH4]+ 939.68522 296.5
[M+K]+ 960.61456 286.4
[M+H-H2O]+ 904.64866 272.6
[M+HCOO]- 966.64960 296.5
[M+CH3COO]- 980.66525 333.8
[M+Na-2H]- 942.62607 329.0
[M]+ 921.65085 328.4
[M]- 921.65195 328.4
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.