CID 9848024

Neoandrographolide

Structural Information

Molecular Formula
C26H40O8
SMILES
C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1
InChIKey
YGCYRQKJYWQXHG-RDNQFMDVSA-N
Compound name
4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

53
References

464
Patents

480.2723 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.27958 215.1
[M+Na]+ 503.26152 217.1
[M-H]- 479.26502 219.7
[M+NH4]+ 498.30612 224.0
[M+K]+ 519.23546 215.1
[M+H-H2O]+ 463.26956 209.6
[M+HCOO]- 525.27050 217.5
[M+CH3COO]- 539.28615 232.5
[M+Na-2H]- 501.24697 210.1
[M]+ 480.27175 211.3
[M]- 480.27285 211.3
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