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]+ 303.231856 170.6
[M+Na]+ 325.213798 173.9
[M-H]- 301.217304 175.3
[M+NH4]+ 320.258403 189.4
[M+K]+ 341.187738 173.5
[M+H-H2O]+ 285.221840 166.7
[M+HCOO]- 347.222781 185.3
[M+CH3COO]- 361.238431 209.4
[M+Na-2H]- 323.199246 166.9
[M]+ 302.22403142 166.7
[M]- 302.22512858 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

literature stripe

Patent stripe

patents stripe