CID 133055

Hapalosin

Structural Information

Molecular Formula
C28H43NO6
SMILES
CCCCCCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N([C@H]([C@@H](CC(=O)O1)O)CC2=CC=CC=C2)C)C(C)C)C
InChI
InChI=1S/C28H43NO6/c1-6-7-8-9-13-16-24-20(4)28(33)35-26(19(2)3)27(32)29(5)22(23(30)18-25(31)34-24)17-21-14-11-10-12-15-21/h10-12,14-15,19-20,22-24,26,30H,6-9,13,16-18H2,1-5H3/t20-,22-,23+,24+,26-/m0/s1
InChIKey
NJNAHFYVTBZQHU-LFFUDGMSSA-N
Compound name
(2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

158
Patents

489.30905 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.31633 222.1
[M+Na]+ 512.29827 225.7
[M-H]- 488.30177 224.4
[M+NH4]+ 507.34287 222.7
[M+K]+ 528.27221 224.1
[M+H-H2O]+ 472.30631 216.5
[M+HCOO]- 534.30725 230.7
[M+CH3COO]- 548.32290 239.1
[M+Na-2H]- 510.28372 213.6
[M]+ 489.30850 222.6
[M]- 489.30960 222.6
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.