CID 13895607

Verlotorin

Structural Information

Molecular Formula
C15H20O4
SMILES
C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2
InChI
InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1
InChIKey
IXRHWRRLTANMPL-CVZWCJCVSA-N
Compound name
(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

264.13617 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 156.1
[M+Na]+ 287.125388 163.5
[M-H]- 263.128894 157.4
[M+NH4]+ 282.169993 171.7
[M+K]+ 303.099328 161.7
[M+H-H2O]+ 247.133430 155.0
[M+HCOO]- 309.134371 172.1
[M+CH3COO]- 323.150021 191.5
[M+Na-2H]- 285.110836 155.4
[M]+ 264.13562142 151.9
[M]- 264.13671858 151.9
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