PubChemLite - Baohuoside ii (C26H28O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C26H28O10/c1-11(2)4-9-15-16(28)10-17(29)18-20(31)25(36-26-22(33)21(32)19(30)12(3)34-26)23(35-24(15)18)13-5-7-14(27)8-6-13/h4-8,10,12,19,21-22,26-30,32-33H,9H2,1-3H3/t12-,19-,21+,22+,26-/m0/s1

InChIKey

RPLMLWBOUPDPQF-GULSFEPBSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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]+	501.17552	220.6
[M+Na]+	523.15746	226.5
[M-H]-	499.16096	225.7
[M+NH4]+	518.20206	221.9
[M+K]+	539.13140	225.8
[M+H-H2O]+	483.16550	211.1
[M+HCOO]-	545.16644	226.8
[M+CH3COO]-	559.18209	238.4
[M+Na-2H]-	521.14291	216.0
[M]+	500.16769	223.3
[M]-	500.16879	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.17552

220.6

[M+Na]+

523.15746

226.5

[M-H]-

499.16096

225.7

[M+NH4]+

518.20206

221.9

[M+K]+

539.13140

225.8

[M+H-H2O]+

483.16550

211.1

[M+HCOO]-

545.16644

226.8

[M+CH3COO]-

559.18209

238.4

[M+Na-2H]-

521.14291

216.0

[M]+

500.16769

223.3

[M]-

500.16879

223.3

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

Baohuoside ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe