CID 78173000

(3-formyl-2a-methoxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate

Structural Information

Molecular Formula
C24H30O6
SMILES
CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)C)C=O)OC)C)O)O
InChI
InChI=1S/C24H30O6/c1-13-6-16(26)8-18(27)20(13)21(28)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)29-5/h6-8,12,14,17,19,26-27H,9-11H2,1-5H3
InChIKey
GYCBSZGIYPNYAB-UHFFFAOYSA-N
Compound name
(3-formyl-2a-methoxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

414.20422 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.211496 199.5
[M+Na]+ 437.193438 206.5
[M-H]- 413.196944 205.5
[M+NH4]+ 432.238043 212.4
[M+K]+ 453.167378 205.4
[M+H-H2O]+ 397.201480 191.0
[M+HCOO]- 459.202421 211.4
[M+CH3COO]- 473.218071 226.4
[M+Na-2H]- 435.178886 198.8
[M]+ 414.20367142 212.4
[M]- 414.20476858 212.4
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