PubChemLite - (2s,3r,4s)-6-amino-4-[n-(4-chlorophenyl)-n-(2-methyl-2h-tetrazol-5-ylmethyl)amino]-3,4-dihydro-2-dimethoxymethyl-3-hydroxy-2-methyl-2h-1-benzopyran (C22H27ClN6O4)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](C2=C(O1)C=CC(=C2)N)N(CC3=NN(N=N3)C)C4=CC=C(C=C4)Cl)O)C(OC)OC

InChI

InChI=1S/C22H27ClN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22-/m0/s1

InChIKey

URYBOPNIACOOED-VWPQPMDRSA-N

Compound name

(2S,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol

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]+	475.18550	211.2
[M+Na]+	497.16744	218.7
[M-H]-	473.17094	217.5
[M+NH4]+	492.21204	217.0
[M+K]+	513.14138	215.4
[M+H-H2O]+	457.17548	199.9
[M+HCOO]-	519.17642	221.0
[M+CH3COO]-	533.19207	218.5
[M+Na-2H]-	495.15289	211.3
[M]+	474.17767	216.9
[M]-	474.17877	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18550

211.2

[M+Na]+

497.16744

218.7

[M-H]-

473.17094

217.5

[M+NH4]+

492.21204

217.0

[M+K]+

513.14138

215.4

[M+H-H2O]+

457.17548

199.9

[M+HCOO]-

519.17642

221.0

[M+CH3COO]-

533.19207

218.5

[M+Na-2H]-

495.15289

211.3

[M]+

474.17767

216.9

[M]-

474.17877

216.9

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

(2s,3r,4s)-6-amino-4-[n-(4-chlorophenyl)-n-(2-methyl-2h-tetrazol-5-ylmethyl)amino]-3,4-dihydro-2-dimethoxymethyl-3-hydroxy-2-methyl-2h-1-benzopyran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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