CID 5273287

Methyl (2s)-2-[[(2s)-5-amino-2-[[(2s)-2-[[(2s)-2-[[(2s,4s)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoate

Structural Information

Molecular Formula
C46H83N7O10
SMILES
CCCCCCCCCCCCCC(=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/C46H83N7O10/c1-11-12-13-14-15-16-17-18-19-20-21-22-38(56)52-46(8,9)45(62)53-28-32(54)27-36(53)42(59)49-34(25-29(2)3)41(58)51-39(31(6)7)43(60)48-33(23-24-37(47)55)40(57)50-35(26-30(4)5)44(61)63-10/h29-36,39,54H,11-28H2,1-10H3,(H2,47,55)(H,48,60)(H,49,59)(H,50,57)(H,51,58)(H,52,56)/t32-,33-,34-,35-,36-,39-/m0/s1
InChIKey
NUIAISTUQFRGSJ-YIEWUAFOSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)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

893.6201 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.62738 289.3
[M+Na]+ 916.60932 287.0
[M-H]- 892.61282 293.9
[M+NH4]+ 911.65392 291.2
[M+K]+ 932.58326 281.3
[M+H-H2O]+ 876.61736 267.4
[M+HCOO]- 938.61830 291.3
[M+CH3COO]- 952.63395 329.2
[M+Na-2H]- 914.59477 323.5
[M]+ 893.61955 323.2
[M]- 893.62065 323.2
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.