CID 435293

Lansiodide a

Structural Information

Molecular Formula
C38H61NO8
SMILES
CC1=CCC(C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)C)(C)CCC(=O)O)C(=C)C
InChI
InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43)
InChIKey
DPUBTAIUQYXFDA-UHFFFAOYSA-N
Compound name
3-[2-[2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.4397 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.44698 255.5
[M+Na]+ 682.42892 253.7
[M-H]- 658.43242 257.0
[M+NH4]+ 677.47352 258.4
[M+K]+ 698.40286 252.8
[M+H-H2O]+ 642.43696 250.0
[M+HCOO]- 704.43790 250.6
[M+CH3COO]- 718.45355 278.1
[M+Na-2H]- 680.41437 244.4
[M]+ 659.43915 251.0
[M]- 659.44025 251.0
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.