PubChemLite - Nvp-2 (C27H37ClN6O2)

Structural Information

Molecular Formula

SMILES

C[C@H](COC)NC1CCC(CC1)NC2=NC=C(C(=C2)C3=NC(=CC=C3)NCC4(CCOCC4)C#N)Cl

InChI

InChI=1S/C27H37ClN6O2/c1-19(16-35-2)32-20-6-8-21(9-7-20)33-26-14-22(23(28)15-30-26)24-4-3-5-25(34-24)31-18-27(17-29)10-12-36-13-11-27/h3-5,14-15,19-21,32H,6-13,16,18H2,1-2H3,(H,30,33)(H,31,34)/t19-,20?,21?/m1/s1

InChIKey

XWQVQSXLXAXOPJ-QNGMFEMESA-N

Compound name

4-[[[6-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]pyridin-4-yl]pyridin-2-yl]amino]methyl]oxane-4-carbonitrile

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]+	513.27394	221.1
[M+Na]+	535.25588	224.2
[M-H]-	511.25938	225.8
[M+NH4]+	530.30048	223.2
[M+K]+	551.22982	216.1
[M+H-H2O]+	495.26392	202.1
[M+HCOO]-	557.26486	226.6
[M+CH3COO]-	571.28051	223.6
[M+Na-2H]-	533.24133	220.2
[M]+	512.26611	211.9
[M]-	512.26721	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.27394

221.1

[M+Na]+

535.25588

224.2

[M-H]-

511.25938

225.8

[M+NH4]+

530.30048

223.2

[M+K]+

551.22982

216.1

[M+H-H2O]+

495.26392

202.1

[M+HCOO]-

557.26486

226.6

[M+CH3COO]-

571.28051

223.6

[M+Na-2H]-

533.24133

220.2

[M]+

512.26611

211.9

[M]-

512.26721

211.9

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

Nvp-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe