PubChemLite - Vociprotafib (C20H27ClN6O2S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(N=C3CO)SC4=C(C(=NC=C4)N)Cl)C)CO1)N

InChI

InChI=1S/C20H27ClN6O2S/c1-11-19(30-14-3-6-24-17(23)15(14)21)26-13(9-28)18(25-11)27-7-4-20(5-8-27)10-29-12(2)16(20)22/h3,6,12,16,28H,4-5,7-10,22H2,1-2H3,(H2,23,24)/t12-,16+/m0/s1

InChIKey

HISJAYUQVHMWTA-BLLLJJGKSA-N

Compound name

[6-(2-amino-3-chloropyridin-4-yl)sulfanyl-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol

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]+	451.16774	205.6
[M+Na]+	473.14968	213.9
[M-H]-	449.15318	211.0
[M+NH4]+	468.19428	212.3
[M+K]+	489.12362	206.9
[M+H-H2O]+	433.15772	196.3
[M+HCOO]-	495.15866	208.6
[M+CH3COO]-	509.17431	212.3
[M+Na-2H]-	471.13513	201.7
[M]+	450.15991	204.5
[M]-	450.16101	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.16774

205.6

[M+Na]+

473.14968

213.9

[M-H]-

449.15318

211.0

[M+NH4]+

468.19428

212.3

[M+K]+

489.12362

206.9

[M+H-H2O]+

433.15772

196.3

[M+HCOO]-

495.15866

208.6

[M+CH3COO]-

509.17431

212.3

[M+Na-2H]-

471.13513

201.7

[M]+

450.15991

204.5

[M]-

450.16101

204.5

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

Vociprotafib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe