PubChemLite - Wee1-in-9 (C28H32N8O2)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC/C=C\CN2C(=O)C3=CN=C(N=C3N2C4=CC=CC1=N4)NC5=CC=C(C=C5)N6CCN(CC6)C)O

InChI

InChI=1S/C28H32N8O2/c1-28(38)13-4-3-5-14-35-26(37)22-19-29-27(32-25(22)36(35)24-8-6-7-23(28)31-24)30-20-9-11-21(12-10-20)34-17-15-33(2)16-18-34/h3,5-12,19,38H,4,13-18H2,1-2H3,(H,29,30,32)/b5-3-/t28-/m1/s1

InChIKey

KSZKLDQYICQTLL-WHQCRVIKSA-N

Compound name

(12Z,16R)-16-hydroxy-16-methyl-5-[4-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-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]+	513.27211	222.2
[M+Na]+	535.25405	229.8
[M-H]-	511.25755	221.4
[M+NH4]+	530.29865	221.9
[M+K]+	551.22799	221.4
[M+H-H2O]+	495.26209	209.7
[M+HCOO]-	557.26303	227.3
[M+CH3COO]-	571.27868	225.2
[M+Na-2H]-	533.23950	224.0
[M]+	512.26428	217.9
[M]-	512.26538	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.27211

222.2

[M+Na]+

535.25405

229.8

[M-H]-

511.25755

221.4

[M+NH4]+

530.29865

221.9

[M+K]+

551.22799

221.4

[M+H-H2O]+

495.26209

209.7

[M+HCOO]-

557.26303

227.3

[M+CH3COO]-

571.27868

225.2

[M+Na-2H]-

533.23950

224.0

[M]+

512.26428

217.9

[M]-

512.26538

217.9

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

Wee1-in-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe