PubChemLite - [ethoxycarbonyloxy(dioxo)[?]yl] ethyl carbonate (C24H24N2O10S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OC1C=COC=C2C1N3C(=O)[C@]45CC6=COC=CC(C6N4C(=O)[C@@]3(C2)SS5)OC(=O)OCC

InChI

InChI=1S/C24H24N2O10S2/c1-3-33-21(29)35-15-5-7-31-11-13-9-23-20(28)26-18-14(12-32-8-6-16(18)36-22(30)34-4-2)10-24(26,38-37-23)19(27)25(23)17(13)15/h5-8,11-12,15-18H,3-4,9-10H2,1-2H3/t15?,16?,17?,18?,23-,24-/m1/s1

InChIKey

ZSNMYHTVFPVFDH-PBIHGPAGSA-N

Compound name

[(1R,12R)-16-ethoxycarbonyloxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl] ethyl carbonate

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]+	565.09448	218.1
[M+Na]+	587.07642	223.2
[M-H]-	563.07992	222.4
[M+NH4]+	582.12102	229.1
[M+K]+	603.05036	223.4
[M+H-H2O]+	547.08446	216.8
[M+HCOO]-	609.08540	214.7
[M+CH3COO]-	623.10105	222.2
[M+Na-2H]-	585.06187	222.3
[M]+	564.08665	226.0
[M]-	564.08775	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.09448

218.1

[M+Na]+

587.07642

223.2

[M-H]-

563.07992

222.4

[M+NH4]+

582.12102

229.1

[M+K]+

603.05036

223.4

[M+H-H2O]+

547.08446

216.8

[M+HCOO]-

609.08540

214.7

[M+CH3COO]-

623.10105

222.2

[M+Na-2H]-

585.06187

222.3

[M]+

564.08665

226.0

[M]-

564.08775

226.0

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

[ethoxycarbonyloxy(dioxo)[?]yl] ethyl carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe