Nsc339673 (C18H25NO8S)

Structural Information

Molecular Formula

SMILES

C=C[C@@H]1[C@@H]2C[C@H]3N(CCS3)C(=O)C2=CO[C@H]1OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C18H25NO8S/c1-2-8-9-5-12-19(3-4-28-12)16(24)10(9)7-25-17(8)27-18-15(23)14(22)13(21)11(6-20)26-18/h2,7-9,11-15,17-18,20-23H,1,3-6H2/t8-,9+,11?,12+,13?,14?,15?,17+,18?/m1/s1

InChIKey

RMTHFMSBPWQULL-LTDZNUIOSA-N

Compound name

(7S,9S,10R,11S)-10-ethenyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-oxa-6-thia-3-azatricyclo[7.4.0.03,7]tridec-1(13)-en-2-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]+	416.137376	191.6
[M+Na]+	438.119318	195.4
[M-H]-	414.122824	193.3
[M+NH4]+	433.163923	199.6
[M+K]+	454.093258	193.4
[M+H-H2O]+	398.127360	186.8
[M+HCOO]-	460.128301	191.1
[M+CH3COO]-	474.143951	217.7
[M+Na-2H]-	436.104766	188.0
[M]+	415.12955142	190.2
[M]-	415.13064858	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.137376

191.6

[M+Na]+

438.119318

195.4

[M-H]-

414.122824

193.3

[M+NH4]+

433.163923

199.6

[M+K]+

454.093258

193.4

[M+H-H2O]+

398.127360

186.8

[M+HCOO]-

460.128301

191.1

[M+CH3COO]-

474.143951

217.7

[M+Na-2H]-

436.104766

188.0

[M]+

415.12955142

190.2

[M]-

415.13064858

190.2

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

Nsc339673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe