CID 101670240

Teniposide catechol

Structural Information

Molecular Formula
C31H30O13S
SMILES
COC1=CC(=CC(=C1O)O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O
InChI
InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30+,31-/m0/s1
InChIKey
HFNGFXBXLSRAKX-KHIFWGIGSA-N
Compound name
(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-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-dihydroxy-5-methoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

642.1407 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.147976 249.8
[M+Na]+ 665.129918 252.9
[M-H]- 641.133424 248.5
[M+NH4]+ 660.174523 252.8
[M+K]+ 681.103858 264.5
[M+H-H2O]+ 625.137960 248.5
[M+HCOO]- 687.138901 254.2
[M+CH3COO]- 701.154551 257.6
[M+Na-2H]- 663.115366 262.4
[M]+ 642.14015142 262.9
[M]- 642.14124858 262.9
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.