PubChemLite - Mpc-3100 (C22H25BrN6O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)O

InChI

InChI=1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)/t12-/m0/s1

InChIKey

CVBWTNHDKVVFMI-LBPRGKRZSA-N

Compound name

(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-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]+	549.09145	209.2
[M+Na]+	571.07339	219.0
[M-H]-	547.07689	217.3
[M+NH4]+	566.11799	214.6
[M+K]+	587.04733	209.3
[M+H-H2O]+	531.08143	208.5
[M+HCOO]-	593.08237	213.3
[M+CH3COO]-	607.09802	217.6
[M+Na-2H]-	569.05884	206.6
[M]+	548.08362	230.7
[M]-	548.08472	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.09145

209.2

[M+Na]+

571.07339

219.0

[M-H]-

547.07689

217.3

[M+NH4]+

566.11799

214.6

[M+K]+

587.04733

209.3

[M+H-H2O]+

531.08143

208.5

[M+HCOO]-

593.08237

213.3

[M+CH3COO]-

607.09802

217.6

[M+Na-2H]-

569.05884

206.6

[M]+

548.08362

230.7

[M]-

548.08472

230.7

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

Mpc-3100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe