CID 56841003

16-hydroxyverrucarin a

Structural Information

Molecular Formula
C27H34O10
SMILES
C[C@@H]1CCOC(=O)/C=C/C=C/C(=O)OC2C[C@@H]3[C@]4([C@]2(C5(CCC(=C[C@H]5O3)CO)COC(=O)[C@H]1O)C)CO4
InChI
InChI=1S/C27H34O10/c1-16-8-10-33-21(29)5-3-4-6-22(30)37-18-12-20-27(15-35-27)25(18,2)26(14-34-24(32)23(16)31)9-7-17(13-28)11-19(26)36-20/h3-6,11,16,18-20,23,28,31H,7-10,12-15H2,1-2H3/b5-3+,6-4+/t16-,18?,19-,20-,23+,25-,26?,27+/m1/s1
InChIKey
CHWMTSYJQGXKSR-SFEQODINSA-N
Compound name
(1R,3R,12S,13R,18E,20E,25S,26S)-12-hydroxy-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.2152 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.22248 205.8
[M+Na]+ 541.20442 215.8
[M+NH4]+ 536.24902 214.1
[M+K]+ 557.17836 211.5
[M-H]- 517.20792 220.5
[M+Na-2H]- 539.18987 208.6
[M]+ 518.21465 212.6
[M]- 518.21575 212.6
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

No patent data available for this compound.