PubChemLite - T-2 tetraol (C15H22O6)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO

InChI

InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8-,9+,10+,11+,12+,13+,14+,15-/m0/s1

InChIKey

ZAXZBJSXSOISTF-LYFQSNBGSA-N

Compound name

(1S,2R,4S,7R,9R,10R,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol

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]+	299.14891	162.5
[M+Na]+	321.13085	172.8
[M-H]-	297.13435	166.4
[M+NH4]+	316.17545	178.6
[M+K]+	337.10479	171.6
[M+H-H2O]+	281.13889	160.8
[M+HCOO]-	343.13983	169.4
[M+CH3COO]-	357.15548	173.2
[M+Na-2H]-	319.11630	169.0
[M]+	298.14108	166.9
[M]-	298.14218	166.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

299.14891

162.5

[M+Na]+

321.13085

172.8

[M-H]-

297.13435

166.4

[M+NH4]+

316.17545

178.6

[M+K]+

337.10479

171.6

[M+H-H2O]+

281.13889

160.8

[M+HCOO]-

343.13983

169.4

[M+CH3COO]-

357.15548

173.2

[M+Na-2H]-

319.11630

169.0

[M]+

298.14108

166.9

[M]-

298.14218

166.9

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

T-2 tetraol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe