PubChemLite - Chembl208204 (C38H34N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@H]2C3C4C5(C3N(C6C2(C(C6[C@H]5C7=CC=CC=C7)N4C(=O)OC8=CC=CC=C8)CO)C(=O)OC9=CC=CC=C9)CO

InChI

InChI=1S/C38H34N2O6/c41-21-37-29(23-13-5-1-6-14-23)27-31-38(22-42)30(24-15-7-2-8-16-24)28(33(37)39(31)35(43)45-25-17-9-3-10-18-25)34(37)40(32(27)38)36(44)46-26-19-11-4-12-20-26/h1-20,27-34,41-42H,21-22H2/t27?,28?,29-,30+,31?,32?,33?,34?,37?,38?

InChIKey

JOGUXZBUKZOXCC-CFLIEMQQSA-N

Compound name

diphenyl (6S,12R)-1,5-bis(hydroxymethyl)-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-3,9-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]+	615.24898	265.5
[M+Na]+	637.23092	261.0
[M-H]-	613.23442	266.6
[M+NH4]+	632.27552	260.0
[M+K]+	653.20486	264.0
[M+H-H2O]+	597.23896	238.9
[M+HCOO]-	659.23990	258.5
[M+CH3COO]-	673.25555	262.2
[M+Na-2H]-	635.21637	263.6
[M]+	614.24115	281.6
[M]-	614.24225	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.24898

265.5

[M+Na]+

637.23092

261.0

[M-H]-

613.23442

266.6

[M+NH4]+

632.27552

260.0

[M+K]+

653.20486

264.0

[M+H-H2O]+

597.23896

238.9

[M+HCOO]-

659.23990

258.5

[M+CH3COO]-

673.25555

262.2

[M+Na-2H]-

635.21637

263.6

[M]+

614.24115

281.6

[M]-

614.24225

281.6

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

Chembl208204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe