PubChemLite - Tirandamycin a (C22H27NO7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2C(=O)[C@H]3[C@](O3)([C@@](O2)(O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=C\4/C(=O)CNC4=O)/O)C)C

InChI

InChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/b7-6+,10-8+,15-13+/t11-,12-,17-,18-,19+,21+,22-/m1/s1

InChIKey

URGUBECARCAPRI-UYXUTHQNSA-N

Compound name

(3E)-3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,2S,4R,6R,7R,8R)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]hepta-2,4-dienylidene]pyrrolidine-2,4-dione

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]+	418.18602	197.1
[M+Na]+	440.16796	204.5
[M-H]-	416.17146	201.3
[M+NH4]+	435.21256	204.4
[M+K]+	456.14190	202.4
[M+H-H2O]+	400.17600	194.0
[M+HCOO]-	462.17694	199.1
[M+CH3COO]-	476.19259	226.8
[M+Na-2H]-	438.15341	195.3
[M]+	417.17819	201.1
[M]-	417.17929	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18602

197.1

[M+Na]+

440.16796

204.5

[M-H]-

416.17146

201.3

[M+NH4]+

435.21256

204.4

[M+K]+

456.14190

202.4

[M+H-H2O]+

400.17600

194.0

[M+HCOO]-

462.17694

199.1

[M+CH3COO]-

476.19259

226.8

[M+Na-2H]-

438.15341

195.3

[M]+

417.17819

201.1

[M]-

417.17929

201.1

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

Tirandamycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe