CID 90474308

Verrucarin k

Structural Information

Molecular Formula
C27H34O8
SMILES
C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3C(=C)[C@]2([C@]4(CCC(=C[C@H]4O3)C)COC(=O)[C@H]1O)C
InChI
InChI=1S/C27H34O8/c1-16-9-11-27-15-33-25(31)24(30)17(2)10-12-32-22(28)7-5-6-8-23(29)35-20-14-19(34-21(27)13-16)18(3)26(20,27)4/h5-8,13,17,19-21,24,30H,3,9-12,14-15H2,1-2,4H3/b7-5+,8-6-/t17-,19-,20-,21-,24+,26-,27-/m1/s1
InChIKey
TVDLZHBXZUICCI-DDXUFAKYSA-N
Compound name
(1R,3R,8R,12S,13R,18E,20Z,24R,25S)-12-hydroxy-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-11,17,22-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

486.22537 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.23265 205.4
[M+Na]+ 509.21459 213.8
[M+NH4]+ 504.25919 212.0
[M+K]+ 525.18853 208.6
[M-H]- 485.21809 211.2
[M+Na-2H]- 507.20004 203.7
[M]+ 486.22482 208.0
[M]- 486.22592 208.0
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

patents stripe