CID 13943700

Reiswigin b

Structural Information

Molecular Formula
C20H30O2
SMILES
CC1=CC(=O)[C@@]2(CC[C@@H]([C@H]2CC1)[C@H](C)CC(=O)C=C(C)C)C
InChI
InChI=1S/C20H30O2/c1-13(2)10-16(21)12-15(4)17-8-9-20(5)18(17)7-6-14(3)11-19(20)22/h10-11,15,17-18H,6-9,12H2,1-5H3/t15-,17-,18-,20-/m1/s1
InChIKey
CMHJRVRWFDDFCR-DLVXIWMQSA-N
Compound name
(1R,3aR,8aR)-3a,6-dimethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,7,8,8a-hexahydroazulen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

302.22458 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 170.6
[M+Na]+ 325.21380 173.9
[M-H]- 301.21730 175.3
[M+NH4]+ 320.25840 189.4
[M+K]+ 341.18774 173.5
[M+H-H2O]+ 285.22184 166.7
[M+HCOO]- 347.22278 185.3
[M+CH3COO]- 361.23843 209.4
[M+Na-2H]- 323.19925 166.9
[M]+ 302.22403 166.7
[M]- 302.22513 166.7
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.