PubChemLite - Talosins b (C27H30O12)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O[C@H]5[C@H]([C@H]([C@H]([C@H](O5)C)O)O)O)O)O)O

InChI

InChI=1S/C27H30O12/c1-11-19(28)22(31)24(33)26(36-11)38-14-5-3-13(4-6-14)17-10-35-18-9-15(7-8-16(18)21(17)30)39-27-25(34)23(32)20(29)12(2)37-27/h3-12,19-20,22-29,31-34H,1-2H3/t11-,12-,19+,20+,22+,23+,24+,25+,26+,27+/m1/s1

InChIKey

RIXHOIPNPVCEHZ-KVLBXJPYSA-N

Compound name

7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	547.18098	230.5
[M+Na]+	569.16292	234.4
[M-H]-	545.16642	238.7
[M+NH4]+	564.20752	227.8
[M+K]+	585.13686	237.0
[M+H-H2O]+	529.17096	219.2
[M+HCOO]-	591.17190	233.2
[M+CH3COO]-	605.18755	247.3
[M+Na-2H]-	567.14837	226.4
[M]+	546.17315	232.2
[M]-	546.17425	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.18098

230.5

[M+Na]+

569.16292

234.4

[M-H]-

545.16642

238.7

[M+NH4]+

564.20752

227.8

[M+K]+

585.13686

237.0

[M+H-H2O]+

529.17096

219.2

[M+HCOO]-

591.17190

233.2

[M+CH3COO]-

605.18755

247.3

[M+Na-2H]-

567.14837

226.4

[M]+

546.17315

232.2

[M]-

546.17425

232.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Talosins b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe