CID 9992975

Cumambrin b

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)O)C(=C)C(=O)O3
InChI
InChI=1S/C15H20O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11+,12-,13-,15-/m1/s1
InChIKey
NKXCPQWCIOWQOE-NQHOMTGGSA-N
Compound name
(3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

264.13617 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 158.3
[M+Na]+ 287.125388 165.9
[M-H]- 263.128894 163.6
[M+NH4]+ 282.169993 179.3
[M+K]+ 303.099328 164.6
[M+H-H2O]+ 247.133430 156.4
[M+HCOO]- 309.134371 172.7
[M+CH3COO]- 323.150021 195.8
[M+Na-2H]- 285.110836 158.2
[M]+ 264.13562142 154.5
[M]- 264.13671858 154.5
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.