CID 42608366

Calyxinin

Structural Information

Molecular Formula
C28H58N2O4
SMILES
C[C@@H]([C@H](CCCCCCCC(=O)CCCCCCCCCCCCCC[C@H]([C@H](CO)N)O)O)N
InChI
InChI=1S/C28H58N2O4/c1-24(29)27(33)21-17-14-10-12-16-20-25(32)19-15-11-8-6-4-2-3-5-7-9-13-18-22-28(34)26(30)23-31/h24,26-28,31,33-34H,2-23,29-30H2,1H3/t24-,26-,27-,28+/m0/s1
InChIKey
UPVBMGUHAOGASW-KZZMTEEBSA-N
Compound name
(2S,3S,26R,27S)-2,27-diamino-3,26,28-trihydroxyoctacosan-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

486.43967 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.44695 231.6
[M+Na]+ 509.42889 237.8
[M-H]- 485.43239 224.4
[M+NH4]+ 504.47349 227.1
[M+K]+ 525.40283 235.4
[M+H-H2O]+ 469.43693 227.9
[M+HCOO]- 531.43787 221.6
[M+CH3COO]- 545.45352 245.2
[M+Na-2H]- 507.41434 216.9
[M]+ 486.43912 222.1
[M]- 486.44022 222.1
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

patents stripe