PubChemLite - T2 triol (C20H30O7)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)CO

InChI

InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3

InChIKey

DDAUKBBLCGQHIP-UHFFFAOYSA-N

Compound name

[10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

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]+	383.20644	187.4
[M+Na]+	405.18838	196.2
[M+NH4]+	400.23298	197.7
[M+K]+	421.16232	191.6
[M-H]-	381.19188	196.2
[M+Na-2H]-	403.17383	190.4
[M]+	382.19861	192.6
[M]-	382.19971	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.20644

187.4

[M+Na]+

405.18838

196.2

[M+NH4]+

400.23298

197.7

[M+K]+

421.16232

191.6

[M-H]-

381.19188

196.2

[M+Na-2H]-

403.17383

190.4

[M]+

382.19861

192.6

[M]-

382.19971

192.6

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

T2 triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe