CID 174867

Cumambrin a

Structural Information

Molecular Formula
C17H22O5
SMILES
CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)C(=C)C(=O)O3
InChI
InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,15-,17-/m1/s1
InChIKey
XMJROHDIQQOWTO-NRPXGKOBSA-N
Compound name
[(3aR,4S,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

306.14673 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.154006 167.6
[M+Na]+ 329.135948 174.6
[M-H]- 305.139454 173.9
[M+NH4]+ 324.180553 187.5
[M+K]+ 345.109888 174.4
[M+H-H2O]+ 289.143990 165.6
[M+HCOO]- 351.144931 182.2
[M+CH3COO]- 365.160581 205.3
[M+Na-2H]- 327.121396 166.2
[M]+ 306.14618142 166.2
[M]- 306.14727858 166.2
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.