CID 3071716

138381-42-7

Structural Information

Molecular Formula
C32H34O11S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2[C@@H]3[C@H](O[C@@H]2C(C4=CC[C@@H]5[C@H](C4)C(=O)C6=C(C5=O)C=C(C7=C6CCS7(=O)=O)C)O)OC(O3)(C)C
InChI
InChI=1S/C32H34O11S2/c1-15-5-8-18(9-6-15)45(38,39)43-28-27(40-31-29(28)41-32(3,4)42-31)24(33)17-7-10-19-21(14-17)26(35)23-20-11-12-44(36,37)30(20)16(2)13-22(23)25(19)34/h5-9,13,19,21,24,27-29,31,33H,10-12,14H2,1-4H3/t19-,21+,24?,27-,28+,29-,31-/m1/s1
InChIKey
ZPXJOVRCQUNEIY-NYUYOZCFSA-N
Compound name
[(3aR,5R,6S,6aR)-5-[[(6aR,10aS)-4-methyl-3,3,6,11-tetraoxo-1,2,6a,7,10,10a-hexahydronaphtho[3,2-e][1]benzothiol-9-yl]-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.15424 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.16152 237.6
[M+Na]+ 681.14346 243.9
[M-H]- 657.14696 249.5
[M+NH4]+ 676.18806 246.9
[M+K]+ 697.11740 246.6
[M+H-H2O]+ 641.15150 239.9
[M+HCOO]- 703.15244 235.8
[M+CH3COO]- 717.16809 244.0
[M+Na-2H]- 679.12891 239.7
[M]+ 658.15369 249.1
[M]- 658.15479 249.1
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

No patent data available for this compound.