CID 480862

4-(1,1-dimethyl-allyl)-6-((r)-8,8-dimethyl-3,4-dihydro-2h,8h-benzo[1,2-b:4,3-b']dipyran-3-yl)-benzene-1,3-diol

Structural Information

Molecular Formula
C25H28O4
SMILES
CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=CC(=C(C=C4O)O)C(C)(C)C=C)C
InChI
InChI=1S/C25H28O4/c1-6-24(2,3)19-12-18(20(26)13-21(19)27)16-11-15-7-8-22-17(23(15)28-14-16)9-10-25(4,5)29-22/h6-10,12-13,16,26-27H,1,11,14H2,2-5H3/t16-/m0/s1
InChIKey
JLZNXGWEMCKNRD-INIZCTEOSA-N
Compound name
4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.19876 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20604 197.7
[M+Na]+ 415.18798 205.4
[M-H]- 391.19148 204.7
[M+NH4]+ 410.23258 209.5
[M+K]+ 431.16192 202.1
[M+H-H2O]+ 375.19602 189.6
[M+HCOO]- 437.19696 207.6
[M+CH3COO]- 451.21261 222.3
[M+Na-2H]- 413.17343 201.6
[M]+ 392.19821 198.6
[M]- 392.19931 198.6
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.