Hydroxythiobinupharidine (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](N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7

InChI

InChI=1S/C30H42N2O3S/c1-20-3-5-26(22-9-13-34-15-22)31-18-29(11-7-24(20)31)17-30(36-19-29)12-8-25-21(2)4-6-27(32(25)28(30)33)23-10-14-35-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3/t20-,21-,24+,25+,26+,27+,28-,29+,30+/m1/s1

InChIKey

GAKRXIIHJWAJNM-PPHJCHBXSA-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	220.0
[M+Na]+	533.280848	224.4
[M-H]-	509.284354	231.1
[M+NH4]+	528.325453	232.7
[M+K]+	549.254788	220.3
[M+H-H2O]+	493.288890	213.1
[M+HCOO]-	555.289831	220.1
[M+CH3COO]-	569.305481	225.7
[M+Na-2H]-	531.266296	210.2
[M]+	510.29108142	214.3
[M]-	510.29217858	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.298906

220.0

[M+Na]+

533.280848

224.4

[M-H]-

509.284354

231.1

[M+NH4]+

528.325453

232.7

[M+K]+

549.254788

220.3

[M+H-H2O]+

493.288890

213.1

[M+HCOO]-

555.289831

220.1

[M+CH3COO]-

569.305481

225.7

[M+Na-2H]-

531.266296

210.2

[M]+

510.29108142

214.3

[M]-

510.29217858

214.3

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

Hydroxythiobinupharidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe