PubChemLite - Iristectorin b (C23H24O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C23H24O12/c1-31-12-5-9(3-4-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1

InChIKey

XVNKSNSGLVWSFS-ZTATXHNCSA-N

Compound name

5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]+	493.13405	212.0
[M+Na]+	515.11599	218.3
[M-H]-	491.11949	217.5
[M+NH4]+	510.16059	213.4
[M+K]+	531.08993	219.9
[M+H-H2O]+	475.12403	201.9
[M+HCOO]-	537.12497	220.2
[M+CH3COO]-	551.14062	235.0
[M+Na-2H]-	513.10144	210.7
[M]+	492.12622	217.9
[M]-	492.12732	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.13405

212.0

[M+Na]+

515.11599

218.3

[M-H]-

491.11949

217.5

[M+NH4]+

510.16059

213.4

[M+K]+

531.08993

219.9

[M+H-H2O]+

475.12403

201.9

[M+HCOO]-

537.12497

220.2

[M+CH3COO]-

551.14062

235.0

[M+Na-2H]-

513.10144

210.7

[M]+

492.12622

217.9

[M]-

492.12732

217.9

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

Iristectorin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe