PubChemLite - Ethyl [hydroxy(dioxo)[?]yl] carbonate (C21H20N2O8S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20N2O8S2/c1-2-30-19(27)31-14-4-6-29-10-12-8-21-17(25)22-15-11(9-28-5-3-13(15)24)7-20(22,32-33-21)18(26)23(21)16(12)14/h3-6,9-10,13-16,24H,2,7-8H2,1H3/t13?,14?,15?,16?,20-,21-/m1/s1

InChIKey

CAWYMRSRLXAWPF-PLIWDRNZSA-N

Compound name

ethyl [(1R,12R)-16-hydroxy-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] 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]+	493.07338	205.4
[M+Na]+	515.05532	212.3
[M-H]-	491.05882	209.3
[M+NH4]+	510.09992	218.6
[M+K]+	531.02926	210.4
[M+H-H2O]+	475.06336	204.0
[M+HCOO]-	537.06430	202.2
[M+CH3COO]-	551.07995	210.5
[M+Na-2H]-	513.04077	209.7
[M]+	492.06555	210.5
[M]-	492.06665	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.07338

205.4

[M+Na]+

515.05532

212.3

[M-H]-

491.05882

209.3

[M+NH4]+

510.09992

218.6

[M+K]+

531.02926

210.4

[M+H-H2O]+

475.06336

204.0

[M+HCOO]-

537.06430

202.2

[M+CH3COO]-

551.07995

210.5

[M+Na-2H]-

513.04077

209.7

[M]+

492.06555

210.5

[M]-

492.06665

210.5

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

Ethyl [hydroxy(dioxo)[?]yl] carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe