CID 5273297

Methyl (2s)-2-[[(2s)-5-amino-2-[[(2s)-2-[[(2s)-2-[[(2s,4s)-4-hydroxy-1-[(2r)-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
C45H81N7O10
SMILES
CCCCCCCCCCCCCC(=O)N[C@H](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/C45H81N7O10/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(55)47-31(8)44(60)52-27-32(53)26-36(52)42(58)49-34(24-28(2)3)41(57)51-39(30(6)7)43(59)48-33(22-23-37(46)54)40(56)50-35(25-29(4)5)45(61)62-9/h28-36,39,53H,10-27H2,1-9H3,(H2,46,54)(H,47,55)(H,48,59)(H,49,58)(H,50,56)(H,51,57)/t31-,32+,33+,34+,35+,36+,39+/m1/s1
InChIKey
DLBKLLAGDXLIHX-MLMVTELGSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[(2R)-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

879.6045 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.61178 293.4
[M+Na]+ 902.59372 290.3
[M-H]- 878.59722 298.2
[M+NH4]+ 897.63832 295.2
[M+K]+ 918.56766 285.5
[M+H-H2O]+ 862.60176 271.5
[M+HCOO]- 924.60270 295.2
[M+CH3COO]- 938.61835 327.3
[M+Na-2H]- 900.57917 327.6
[M]+ 879.60395 328.8
[M]- 879.60505 328.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.