Integrastatin b (C20H18O9)

Structural Information

Molecular Formula

SMILES

CC12C3=C(C(=C(C=C3C=O)OC)O)OC(O1)(C4=C(C(=C(C=C4C2=O)OC)O)O)C

InChI

InChI=1S/C20H18O9/c1-19-12-8(7-21)5-10(26-3)15(23)17(12)28-20(2,29-19)13-9(18(19)25)6-11(27-4)14(22)16(13)24/h5-7,22-24H,1-4H3

InChIKey

PECRJLBPKXQZDC-UHFFFAOYSA-N

Compound name

6,11,12-trihydroxy-5,13-dimethoxy-1,9-dimethyl-16-oxo-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3-carbaldehyde

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]+	403.10238	186.9
[M+Na]+	425.08432	198.6
[M-H]-	401.08782	190.6
[M+NH4]+	420.12892	201.5
[M+K]+	441.05826	198.8
[M+H-H2O]+	385.09236	180.1
[M+HCOO]-	447.09330	196.9
[M+CH3COO]-	461.10895	223.5
[M+Na-2H]-	423.06977	194.7
[M]+	402.09455	196.8
[M]-	402.09565	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.10238

186.9

[M+Na]+

425.08432

198.6

[M-H]-

401.08782

190.6

[M+NH4]+

420.12892

201.5

[M+K]+

441.05826

198.8

[M+H-H2O]+

385.09236

180.1

[M+HCOO]-

447.09330

196.9

[M+CH3COO]-

461.10895

223.5

[M+Na-2H]-

423.06977

194.7

[M]+

402.09455

196.8

[M]-

402.09565

196.8

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

Integrastatin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe