PubChemLite - 102336-20-9 (C40H53Cl2N3O7)

Structural Information

Molecular Formula

SMILES

CCCOCCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC(C)CN(C)CCCC(C#N)(C3=CC(=C(C=C3)OC)OC)C(C)C)C)C

InChI

InChI=1S/C40H53Cl2N3O7/c1-10-19-50-20-21-51-38(46)34-27(5)44-28(6)35(36(34)30-13-11-14-31(41)37(30)42)39(47)52-26(4)23-45(7)18-12-17-40(24-43,25(2)3)29-15-16-32(48-8)33(22-29)49-9/h11,13-16,22,25-26,36,44H,10,12,17-21,23H2,1-9H3

InChIKey

BMGTWIGOBACBOD-UHFFFAOYSA-N

Compound name

5-O-[1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl] 3-O-(2-propoxyethyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-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]+	758.33333	272.1
[M+Na]+	780.31527	275.3
[M-H]-	756.31877	276.4
[M+NH4]+	775.35987	268.6
[M+K]+	796.28921	271.1
[M+H-H2O]+	740.32331	256.3
[M+HCOO]-	802.32425	271.9
[M+CH3COO]-	816.33990	293.5
[M+Na-2H]-	778.30072	261.3
[M]+	757.32550	280.7
[M]-	757.32660	280.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.33333

272.1

[M+Na]+

780.31527

275.3

[M-H]-

756.31877

276.4

[M+NH4]+

775.35987

268.6

[M+K]+

796.28921

271.1

[M+H-H2O]+

740.32331

256.3

[M+HCOO]-

802.32425

271.9

[M+CH3COO]-

816.33990

293.5

[M+Na-2H]-

778.30072

261.3

[M]+

757.32550

280.7

[M]-

757.32660

280.7

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

102336-20-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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