CID 100191

Nsc 363607

Structural Information

Molecular Formula
C33H34O13S
SMILES
COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O
InChI
InChI=1S/C33H34O13S/c1-37-20-7-14(8-21(38-2)29(20)39-3)24-15-9-18-19(43-13-42-18)10-16(15)28(17-11-40-31(36)25(17)24)45-33-27(35)26(34)30-22(44-33)12-41-32(46-30)23-5-4-6-47-23/h4-10,17,22,24-28,30,32-35H,11-13H2,1-3H3
InChIKey
KADRARWKSLBLAJ-UHFFFAOYSA-N
Compound name
5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.172 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.17928 255.2
[M+Na]+ 693.16122 258.4
[M-H]- 669.16472 254.3
[M+NH4]+ 688.20582 258.2
[M+K]+ 709.13516 268.5
[M+H-H2O]+ 653.16926 253.8
[M+HCOO]- 715.17020 259.5
[M+CH3COO]- 729.18585 262.8
[M+Na-2H]- 691.14667 267.9
[M]+ 670.17145 268.3
[M]- 670.17255 268.3
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.