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

literature stripe

Patent stripe

patents stripe