PubChemLite - Zn-c3 (C29H34N8O2)

Structural Information

Molecular Formula

SMILES

CC[C@]1(CCC2=C1N=C(C=C2)N3C4=NC(=NC=C4C(=O)N3CC=C)NC5=CC=C(C=C5)N6CCN(CC6)C)O

InChI

InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1

InChIKey

OXTSYWDBUVRXFF-GDLZYMKVSA-N

Compound name

1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

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]+	527.28774	230.4
[M+Na]+	549.26968	238.6
[M-H]-	525.27318	235.9
[M+NH4]+	544.31428	232.8
[M+K]+	565.24362	228.4
[M+H-H2O]+	509.27772	215.9
[M+HCOO]-	571.27866	239.2
[M+CH3COO]-	585.29431	234.8
[M+Na-2H]-	547.25513	226.8
[M]+	526.27991	229.9
[M]-	526.28101	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.28774

230.4

[M+Na]+

549.26968

238.6

[M-H]-

525.27318

235.9

[M+NH4]+

544.31428

232.8

[M+K]+

565.24362

228.4

[M+H-H2O]+

509.27772

215.9

[M+HCOO]-

571.27866

239.2

[M+CH3COO]-

585.29431

234.8

[M+Na-2H]-

547.25513

226.8

[M]+

526.27991

229.9

[M]-

526.28101

229.9

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

Zn-c3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe