PubChemLite - 138278-93-0 (C19H20O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C3=C1S(=O)(=O)CC3)C(=O)[C@@H]4CC5([C@@H](O5)C[C@@H]4C2=O)C(C)O

InChI

InChI=1S/C19H20O6S/c1-8-5-12-15(10-3-4-26(23,24)18(8)10)17(22)13-7-19(9(2)20)14(25-19)6-11(13)16(12)21/h5,9,11,13-14,20H,3-4,6-7H2,1-2H3/t9?,11-,13+,14-,19?/m0/s1

InChIKey

YJZFMELREUNDIT-QXOKERRDSA-N

Compound name

(3S,5S,9R)-7-(1-hydroxyethyl)-17-methyl-15,15-dioxo-6-oxa-15lambda6-thiapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(11),12(16),17-triene-2,10-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]+	377.10533	178.6
[M+Na]+	399.08727	189.7
[M-H]-	375.09077	184.5
[M+NH4]+	394.13187	194.0
[M+K]+	415.06121	186.2
[M+H-H2O]+	359.09531	175.7
[M+HCOO]-	421.09625	183.6
[M+CH3COO]-	435.11190	188.7
[M+Na-2H]-	397.07272	182.0
[M]+	376.09750	186.4
[M]-	376.09860	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.10533

178.6

[M+Na]+

399.08727

189.7

[M-H]-

375.09077

184.5

[M+NH4]+

394.13187

194.0

[M+K]+

415.06121

186.2

[M+H-H2O]+

359.09531

175.7

[M+HCOO]-

421.09625

183.6

[M+CH3COO]-

435.11190

188.7

[M+Na-2H]-

397.07272

182.0

[M]+

376.09750

186.4

[M]-

376.09860

186.4

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

138278-93-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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