CID 5273299

Methyl (2s)-2-[[(2s)-5-amino-2-[[(2s)-3-methyl-2-[[(2s)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoate

Structural Information

Molecular Formula
C44H81N7O9
SMILES
CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N(C)CC(=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
InChI
InChI=1S/C44H81N7O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-36(53)50-44(8,9)43(59)51(10)28-37(54)46-33(26-29(2)3)40(56)49-38(31(6)7)41(57)47-32(24-25-35(45)52)39(55)48-34(27-30(4)5)42(58)60-11/h29-34,38H,12-28H2,1-11H3,(H2,45,52)(H,46,54)(H,47,57)(H,48,55)(H,49,56)(H,50,53)/t32-,33-,34-,38-/m0/s1
InChIKey
CXYSTFFKNFOKJX-QFOROZRWSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

851.60956 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.61684 257.7
[M+Na]+ 874.59878 275.8
[M-H]- 850.60228 281.3
[M+NH4]+ 869.64338 281.4
[M+K]+ 890.57272 280.0
[M+H-H2O]+ 834.60682 259.2
[M+HCOO]- 896.60776 222.5
[M+CH3COO]- 910.62341 328.2
[M+Na-2H]- 872.58423 252.2
[M]+ 851.60901 251.7
[M]- 851.61011 251.7
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.