PubChemLite - Nsc695618 (C30H35NO13S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1(C=C(N(C1=S)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C30H35NO13S/c1-7-38-28(36)30(29(37)39-8-2)14-21(20-12-10-9-11-13-20)31(27(30)45)26-25(43-19(6)35)24(42-18(5)34)23(41-17(4)33)22(44-26)15-40-16(3)32/h9-14,22-26H,7-8,15H2,1-6H3

InChIKey

DQFUNIDIQWTPCP-UHFFFAOYSA-N

Compound name

diethyl 5-phenyl-2-sulfanylidene-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-3,3-dicarboxylate

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]+	650.19018	237.9
[M+Na]+	672.17212	238.1
[M-H]-	648.17562	245.4
[M+NH4]+	667.21672	238.9
[M+K]+	688.14606	242.1
[M+H-H2O]+	632.18016	231.6
[M+HCOO]-	694.18110	243.9
[M+CH3COO]-	708.19675	265.5
[M+Na-2H]-	670.15757	230.0
[M]+	649.18235	251.6
[M]-	649.18345	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.19018

237.9

[M+Na]+

672.17212

238.1

[M-H]-

648.17562

245.4

[M+NH4]+

667.21672

238.9

[M+K]+

688.14606

242.1

[M+H-H2O]+

632.18016

231.6

[M+HCOO]-

694.18110

243.9

[M+CH3COO]-

708.19675

265.5

[M+Na-2H]-

670.15757

230.0

[M]+

649.18235

251.6

[M]-

649.18345

251.6

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

Nsc695618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe