PubChemLite - Ykl-5-124 (C28H33N7O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=C(CN1C(=O)N[C@H](CN(C)C)C3=CC=CC=C3)C(=NN2)NC(=O)C4=CC=C(C=C4)NC(=O)C=C)C

InChI

InChI=1S/C28H33N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h6-15,22H,1,16-17H2,2-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1

InChIKey

KPABJHHKKJIDGX-JOCHJYFZSA-N

Compound name

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(prop-2-enoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide

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]+	516.27175	220.4
[M+Na]+	538.25369	225.9
[M+NH4]+	533.29829	223.8
[M+K]+	554.22763	224.6
[M-H]-	514.25719	223.3
[M+Na-2H]-	536.23914	225.1
[M]+	515.26392	221.3
[M]-	515.26502	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.27175

220.4

[M+Na]+

538.25369

225.9

[M+NH4]+

533.29829

223.8

[M+K]+

554.22763

224.6

[M-H]-

514.25719

223.3

[M+Na-2H]-

536.23914

225.1

[M]+

515.26392

221.3

[M]-

515.26502

221.3

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

Ykl-5-124

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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