PubChemLite - 102106-31-0 (C27H28N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC/C=C/C2=CC=C(C=C2)SC)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C27H28N2O6S/c1-17-23(26(30)34-3)25(20-9-7-10-21(16-20)29(32)33)24(18(2)28-17)27(31)35-15-6-5-8-19-11-13-22(36-4)14-12-19/h5,7-14,16,25,28H,6,15H2,1-4H3/b8-5+

InChIKey

ZOUAHPQAIBNYAK-VMPITWQZSA-N

Compound name

3-O-methyl 5-O-[(E)-4-(4-methylsulfanylphenyl)but-3-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-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]+	509.17408	223.2
[M+Na]+	531.15602	225.8
[M-H]-	507.15952	229.4
[M+NH4]+	526.20062	226.6
[M+K]+	547.12996	215.5
[M+H-H2O]+	491.16406	216.6
[M+HCOO]-	553.16500	234.9
[M+CH3COO]-	567.18065	234.4
[M+Na-2H]-	529.14147	220.0
[M]+	508.16625	225.6
[M]-	508.16735	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.17408

223.2

[M+Na]+

531.15602

225.8

[M-H]-

507.15952

229.4

[M+NH4]+

526.20062

226.6

[M+K]+

547.12996

215.5

[M+H-H2O]+

491.16406

216.6

[M+HCOO]-

553.16500

234.9

[M+CH3COO]-

567.18065

234.4

[M+Na-2H]-

529.14147

220.0

[M]+

508.16625

225.6

[M]-

508.16735

225.6

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

102106-31-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe