CID 122184713

Verruculide a

Structural Information

Molecular Formula
C25H30O5
SMILES
C[C@@H]1CC2=C(C(=CC3=C2C[C@@H]4[C@@](O3)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)O)C(=O)O1
InChI
InChI=1S/C25H30O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h7-8,12-13,18-19,26H,6,9-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1
InChIKey
KSQRSKKEHRYRCT-IZCXAEKASA-N
Compound name
(1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

410.20932 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.21660 198.7
[M+Na]+ 433.19854 211.4
[M+NH4]+ 428.24314 211.2
[M+K]+ 449.17248 198.9
[M-H]- 409.20204 204.4
[M+Na-2H]- 431.18399 201.4
[M]+ 410.20877 202.8
[M]- 410.20987 202.8
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.