Thiobinupharidine sulfoxide (C30H42N2O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)S(=O)C3)C7=COC=C7

InChI

InChI=1S/C30H42N2O3S/c1-21-3-5-27(23-9-13-34-15-23)31-18-29(11-7-25(21)31)17-30(36(33)20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-35-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+,36?/m1/s1

InChIKey

RCEGLXVYHHYXSF-BPAICAEQSA-N

Compound name

None

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]+	511.298906	221.3
[M+Na]+	533.280848	226.3
[M-H]-	509.284354	233.6
[M+NH4]+	528.325453	234.6
[M+K]+	549.254788	222.4
[M+H-H2O]+	493.288890	213.9
[M+HCOO]-	555.289831	222.9
[M+CH3COO]-	569.305481	227.5
[M+Na-2H]-	531.266296	211.3
[M]+	510.29108142	216.3
[M]-	510.29217858	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.298906

221.3

[M+Na]+

533.280848

226.3

[M-H]-

509.284354

233.6

[M+NH4]+

528.325453

234.6

[M+K]+

549.254788

222.4

[M+H-H2O]+

493.288890

213.9

[M+HCOO]-

555.289831

222.9

[M+CH3COO]-

569.305481

227.5

[M+Na-2H]-

531.266296

211.3

[M]+

510.29108142

216.3

[M]-

510.29217858

216.3

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

Thiobinupharidine sulfoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe