CID 100450

58265-74-0

Structural Information

Molecular Formula
C21H24O7
SMILES
CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)CO)CO)O)CC=C(C)C)O)O
InChI
InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3
InChIKey
WTZUCTQSBSDSRG-UHFFFAOYSA-N
Compound name
[3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

30
Patents

388.1522 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15948 193.4
[M+Na]+ 411.14142 203.7
[M+NH4]+ 406.18602 196.1
[M+K]+ 427.11536 200.5
[M-H]- 387.14492 192.6
[M+Na-2H]- 409.12687 194.5
[M]+ 388.15165 194.2
[M]- 388.15275 194.2
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