CID 396359

Nsc702220

Structural Information

Molecular Formula
C21H22O7
SMILES
CC1=CC(=CC(=C1OC)C(=O)OC)C(=O)C2=CC(=C(C(=C2)C)OC)C(=O)OC
InChI
InChI=1S/C21H22O7/c1-11-7-13(9-15(18(11)25-3)20(23)27-5)17(22)14-8-12(2)19(26-4)16(10-14)21(24)28-6/h7-10H,1-6H3
InChIKey
OSCZSURBEAFJBW-UHFFFAOYSA-N
Compound name
methyl 2-methoxy-5-(4-methoxy-3-methoxycarbonyl-5-methylbenzoyl)-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

386.13657 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 185.1
[M+Na]+ 409.12579 193.3
[M-H]- 385.12929 192.8
[M+NH4]+ 404.17039 197.1
[M+K]+ 425.09973 192.9
[M+H-H2O]+ 369.13383 176.9
[M+HCOO]- 431.13477 206.0
[M+CH3COO]- 445.15042 224.0
[M+Na-2H]- 407.11124 182.6
[M]+ 386.13602 195.1
[M]- 386.13712 195.1
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