PubChemLite - Carbamic acid, [(1s)-1-[(3,4-dihydro-1,4-dioxo-2(1h)-phthalazinyl)acetyl]-4-(dimethylamino)-4-oxobutyl]-, 1,1-dimethylethyl ester (C21H28N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CN1C(=O)C2=CC=CC=C2C(=O)N1

InChI

InChI=1S/C21H28N4O6/c1-21(2,3)31-20(30)22-15(10-11-17(27)24(4)5)16(26)12-25-19(29)14-9-7-6-8-13(14)18(28)23-25/h6-9,15H,10-12H2,1-5H3,(H,22,30)(H,23,28)/t15-/m0/s1

InChIKey

BCTJZBXTHQSEPH-HNNXBMFYSA-N

Compound name

tert-butyl N-[(3S)-6-(dimethylamino)-1-(1,4-dioxo-3H-phthalazin-2-yl)-2,6-dioxohexan-3-yl]carbamate

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]+	433.20818	199.9
[M+Na]+	455.19012	204.0
[M-H]-	431.19362	201.5
[M+NH4]+	450.23472	207.0
[M+K]+	471.16406	203.1
[M+H-H2O]+	415.19816	191.2
[M+HCOO]-	477.19910	215.2
[M+CH3COO]-	491.21475	235.2
[M+Na-2H]-	453.17557	200.5
[M]+	432.20035	204.8
[M]-	432.20145	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20818

199.9

[M+Na]+

455.19012

204.0

[M-H]-

431.19362

201.5

[M+NH4]+

450.23472

207.0

[M+K]+

471.16406

203.1

[M+H-H2O]+

415.19816

191.2

[M+HCOO]-

477.19910

215.2

[M+CH3COO]-

491.21475

235.2

[M+Na-2H]-

453.17557

200.5

[M]+

432.20035

204.8

[M]-

432.20145

204.8

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

Carbamic acid, [(1s)-1-[(3,4-dihydro-1,4-dioxo-2(1h)-phthalazinyl)acetyl]-4-(dimethylamino)-4-oxobutyl]-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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