PubChemLite - Carbamidocyclophane v (C37H53Cl4NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C(C1)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl

InChI

InChI=1S/C37H53Cl4NO6/c1-22-9-3-5-11-26(14-8-16-33(40)41)35-30(45)20-27(21-31(35)46)36(48-37(42)47)23(2)10-4-6-12-25(13-7-15-32(38)39)34-28(43)18-24(17-22)19-29(34)44/h18-23,25-26,32-33,36,43-46H,3-17H2,1-2H3,(H2,42,47)/t22-,23-,25+,26+,36+/m0/s1

InChIKey

VIRGUKOCQNXUQX-KFCUGCEISA-N

Compound name

[(2R,3S,8R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate

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]+	748.26998	286.7
[M+Na]+	770.25192	275.5
[M-H]-	746.25542	259.1
[M+NH4]+	765.29652	284.2
[M+K]+	786.22586	278.2
[M+H-H2O]+	730.25996	293.3
[M+HCOO]-	792.26090	255.0
[M+CH3COO]-	806.27655	274.0
[M+Na-2H]-	768.23737	277.7
[M]+	747.26215	284.3
[M]-	747.26325	284.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.26998

286.7

[M+Na]+

770.25192

275.5

[M-H]-

746.25542

259.1

[M+NH4]+

765.29652

284.2

[M+K]+

786.22586

278.2

[M+H-H2O]+

730.25996

293.3

[M+HCOO]-

792.26090

255.0

[M+CH3COO]-

806.27655

274.0

[M+Na-2H]-

768.23737

277.7

[M]+

747.26215

284.3

[M]-

747.26325

284.3

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

Carbamidocyclophane v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe