PubChemLite - 125579-40-0 (C31H46N4O7)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)OCC(CNC(C)(C)C)O)C(=O)C)OCC(CNC(C)(C)C)O

InChI

InChI=1S/C31H46N4O7/c1-19(36)25-13-21(9-11-27(25)41-17-23(38)15-32-30(3,4)5)34-29(40)35-22-10-12-28(26(14-22)20(2)37)42-18-24(39)16-33-31(6,7)8/h9-14,23-24,32-33,38-39H,15-18H2,1-8H3,(H2,34,35,40)

InChIKey

QPWPODQCWFCWKS-UHFFFAOYSA-N

Compound name

1,3-bis[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea

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]+	587.34398	241.9
[M+Na]+	609.32592	238.9
[M-H]-	585.32942	244.3
[M+NH4]+	604.37052	225.3
[M+K]+	625.29986	239.8
[M+H-H2O]+	569.33396	232.4
[M+HCOO]-	631.33490	224.1
[M+CH3COO]-	645.35055	269.1
[M+Na-2H]-	607.31137	238.0
[M]+	586.33615	245.1
[M]-	586.33725	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.34398

241.9

[M+Na]+

609.32592

238.9

[M-H]-

585.32942

244.3

[M+NH4]+

604.37052

225.3

[M+K]+

625.29986

239.8

[M+H-H2O]+

569.33396

232.4

[M+HCOO]-

631.33490

224.1

[M+CH3COO]-

645.35055

269.1

[M+Na-2H]-

607.31137

238.0

[M]+

586.33615

245.1

[M]-

586.33725

245.1

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

125579-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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