CID 384299

Nsc673916

Structural Information

Molecular Formula
C27H34O8S2
SMILES
CCOC1(C2C=CC1C(C2COS(=O)(=O)C3=CC=C(C=C3)C)COS(=O)(=O)C4=CC=C(C=C4)C)OCC
InChI
InChI=1S/C27H34O8S2/c1-5-32-27(33-6-2)25-15-16-26(27)24(18-35-37(30,31)22-13-9-20(4)10-14-22)23(25)17-34-36(28,29)21-11-7-19(3)8-12-21/h7-16,23-26H,5-6,17-18H2,1-4H3
InChIKey
PYDRXDVEZHSWRX-UHFFFAOYSA-N
Compound name
[7,7-diethoxy-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.1695 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17678 233.5
[M+Na]+ 573.15872 239.6
[M-H]- 549.16222 241.8
[M+NH4]+ 568.20332 245.9
[M+K]+ 589.13266 236.8
[M+H-H2O]+ 533.16676 229.2
[M+HCOO]- 595.16770 242.1
[M+CH3COO]- 609.18335 242.7
[M+Na-2H]- 571.14417 235.6
[M]+ 550.16895 247.7
[M]- 550.17005 247.7
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

No patent data available for this compound.