CID 9915833

(z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

Structural Information

Molecular Formula
C33H36O8
SMILES
CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-
InChIKey
COVMVPHACFXMAX-YVLHZVERSA-N
Compound name
(Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

37
Patents

560.241 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.24828 223.1
[M+Na]+ 583.23022 228.0
[M-H]- 559.23372 224.0
[M+NH4]+ 578.27482 237.4
[M+K]+ 599.20416 226.7
[M+H-H2O]+ 543.23826 213.9
[M+HCOO]- 605.23920 217.2
[M+CH3COO]- 619.25485 227.3
[M+Na-2H]- 581.21567 224.8
[M]+ 560.24045 230.8
[M]- 560.24155 230.8
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