CID 482574

Geumonoid

Structural Information

Molecular Formula
C30H46O5
SMILES
C[C@@H]1[C@]2(C[C@H]([C@@H](C([C@@H]2CC[C@@]1(CC3=C[C@]4(CCC[C@@]([C@H]4C=C3)(C)C(=O)O)C)C(=O)C)(C)C)O)O)C
InChI
InChI=1S/C30H46O5/c1-18-29(7)17-21(32)24(33)26(3,4)22(29)11-14-30(18,19(2)31)16-20-9-10-23-27(5,15-20)12-8-13-28(23,6)25(34)35/h9-10,15,18,21-24,32-33H,8,11-14,16-17H2,1-7H3,(H,34,35)/t18-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1
InChIKey
JYKBQWDGVKFSAL-FAPPRUROSA-N
Compound name
(1R,4aR,8aS)-6-[[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]methyl]-1,4a-dimethyl-2,3,4,8a-tetrahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.33453 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.34181 214.7
[M+Na]+ 509.32375 219.2
[M-H]- 485.32725 216.8
[M+NH4]+ 504.36835 232.0
[M+K]+ 525.29769 215.5
[M+H-H2O]+ 469.33179 209.2
[M+HCOO]- 531.33273 215.5
[M+CH3COO]- 545.34838 239.1
[M+Na-2H]- 507.30920 212.4
[M]+ 486.33398 210.3
[M]- 486.33508 210.3
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.