PubChemLite - Mk-3281 (C29H37N3O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)[C@@H]1CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=CC=C4OC1)C5CCCCC5

InChI

InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1

InChIKey

YQUCBFIQSJVCOR-JOCHJYFZSA-N

Compound name

(10R)-19-cyclohexyl-10-[2-(dimethylamino)ethyl-methylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

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]+	476.29076	201.8
[M+Na]+	498.27270	204.9
[M+NH4]+	493.31730	203.8
[M+K]+	514.24664	202.4
[M-H]-	474.27620	203.7
[M+Na-2H]-	496.25815	201.4
[M]+	475.28293	202.7
[M]-	475.28403	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.29076

201.8

[M+Na]+

498.27270

204.9

[M+NH4]+

493.31730

203.8

[M+K]+

514.24664

202.4

[M-H]-

474.27620

203.7

[M+Na-2H]-

496.25815

201.4

[M]+

475.28293

202.7

[M]-

475.28403

202.7

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

Mk-3281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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