CID 6475223

[(1r,2r)-2-[(e)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxycyclohexyl] (e)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate

Structural Information

Molecular Formula
C32H32O16
SMILES
COC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H](CCCC2)OC(=O)/C=C/C3=CC(=C(C=C3)OC(=O)OC)OC(=O)OC)OC(=O)OC
InChI
InChI=1S/C32H32O16/c1-39-29(35)45-23-13-9-19(17-25(23)47-31(37)41-3)11-15-27(33)43-21-7-5-6-8-22(21)44-28(34)16-12-20-10-14-24(46-30(36)40-2)26(18-20)48-32(38)42-4/h9-18,21-22H,5-8H2,1-4H3/b15-11+,16-12+/t21-,22-/m1/s1
InChIKey
ZRNLTWDGLHRKRS-VAXYAMPQSA-N
Compound name
[(1R,2R)-2-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.169 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.17628 237.8
[M+Na]+ 695.15822 236.0
[M-H]- 671.16172 247.7
[M+NH4]+ 690.20282 258.1
[M+K]+ 711.13216 241.8
[M+H-H2O]+ 655.16626 226.2
[M+HCOO]- 717.16720 258.4
[M+CH3COO]- 731.18285 265.0
[M+Na-2H]- 693.14367 231.2
[M]+ 672.16845 241.2
[M]- 672.16955 241.2
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

No patent data available for this compound.