PubChemLite - Di-87 (C23H30N6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(S1)C2=CC(=C(C=C2)OC)OCCN3CCOCC3)[C@@H](C)SC4=NC(=CC(=N4)N)N

InChI

InChI=1S/C23H30N6O3S2/c1-14-21(15(2)34-23-26-19(24)13-20(25)27-23)28-22(33-14)16-4-5-17(30-3)18(12-16)32-11-8-29-6-9-31-10-7-29/h4-5,12-13,15H,6-11H2,1-3H3,(H4,24,25,26,27)/t15-/m1/s1

InChIKey

MFVINMPRHHUSBW-OAHLLOKOSA-N

Compound name

2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

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]+	503.18935	213.3
[M+Na]+	525.17129	219.3
[M-H]-	501.17479	220.3
[M+NH4]+	520.21589	215.3
[M+K]+	541.14523	212.7
[M+H-H2O]+	485.17933	203.5
[M+HCOO]-	547.18027	218.8
[M+CH3COO]-	561.19592	219.1
[M+Na-2H]-	523.15674	208.7
[M]+	502.18152	215.5
[M]-	502.18262	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.18935

213.3

[M+Na]+

525.17129

219.3

[M-H]-

501.17479

220.3

[M+NH4]+

520.21589

215.3

[M+K]+

541.14523

212.7

[M+H-H2O]+

485.17933

203.5

[M+HCOO]-

547.18027

218.8

[M+CH3COO]-

561.19592

219.1

[M+Na-2H]-

523.15674

208.7

[M]+

502.18152

215.5

[M]-

502.18262

215.5

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

Di-87

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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