CID 129901046

[(3s)-3-[[(2s)-2-[[(2s,4r)-1-[(2s,3r)-3-hydroxy-2-[[(z)-octadec-9-enoyl]amino]butanoyl]-4-methyl-pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-4-[[(1s)-1-methyl-2-oxo-ethyl]amino]-4-oxo-butyl] peroxyacetate

Structural Information

Molecular Formula
C42H73N5O10
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCOOC(=O)C)C(=O)N[C@@H](C)C=O)C
InChI
InChI=1S/C42H73N5O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(51)45-38(32(6)49)42(55)47-27-30(4)26-35(47)40(53)46-37(29(2)3)41(54)44-34(24-25-56-57-33(7)50)39(52)43-31(5)28-48/h15-16,28-32,34-35,37-38,49H,8-14,17-27H2,1-7H3,(H,43,52)(H,44,54)(H,45,51)(H,46,53)/b16-15-/t30-,31+,32-,34+,35+,37+,38+/m1/s1
InChIKey
XWQMKBCJPRBDIE-DXRGBPBVSA-N
Compound name
[(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.53577 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.54305 281.9
[M+Na]+ 830.52499 298.0
[M-H]- 806.52849 296.2
[M+NH4]+ 825.56959 300.6
[M+K]+ 846.49893 297.0
[M+H-H2O]+ 790.53303 285.1
[M+HCOO]- 852.53397 262.0
[M+CH3COO]- 866.54962 308.5
[M+Na-2H]- 828.51044 269.8
[M]+ 807.53522 277.0
[M]- 807.53632 277.0
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.