PubChemLite - 1018899-03-0 (C27H31ClO8S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)SC)OC(=O)C)OC(=O)C)OC(=O)C)Cl

InChI

InChI=1S/C27H31ClO8S/c1-6-32-21-10-7-18(8-11-21)13-20-14-19(9-12-22(20)28)23-24(33-15(2)29)25(34-16(3)30)26(35-17(4)31)27(36-23)37-5/h7-12,14,23-27H,6,13H2,1-5H3

InChIKey

ABNIXBQXMYTWSJ-UHFFFAOYSA-N

Compound name

[3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate

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]+	551.15008	225.8
[M+Na]+	573.13202	230.1
[M-H]-	549.13552	235.6
[M+NH4]+	568.17662	230.6
[M+K]+	589.10596	228.6
[M+H-H2O]+	533.14006	217.2
[M+HCOO]-	595.14100	231.7
[M+CH3COO]-	609.15665	248.6
[M+Na-2H]-	571.11747	219.0
[M]+	550.14225	237.9
[M]-	550.14335	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.15008

225.8

[M+Na]+

573.13202

230.1

[M-H]-

549.13552

235.6

[M+NH4]+

568.17662

230.6

[M+K]+

589.10596

228.6

[M+H-H2O]+

533.14006

217.2

[M+HCOO]-

595.14100

231.7

[M+CH3COO]-

609.15665

248.6

[M+Na-2H]-

571.11747

219.0

[M]+

550.14225

237.9

[M]-

550.14335

237.9

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

1018899-03-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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