PubChemLite - Schembl7830822 (C24H26IN3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=C(C=C3)I)C(=O)OC)NC(=O)OC(C)(C)C

InChI

InChI=1S/C24H26IN3O6/c1-13-16(28-23(31)34-24(2,3)4)10-11-17-19(13)21(30)33-22(26-17)27-18(20(29)32-5)12-14-6-8-15(25)9-7-14/h6-11,18H,12H2,1-5H3,(H,26,27)(H,28,31)/t18-/m0/s1

InChIKey

NRAMKQXZXUZDPQ-SFHVURJKSA-N

Compound name

methyl (2S)-3-(4-iodophenyl)-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate

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]+	580.09388	230.0
[M+Na]+	602.07582	228.1
[M-H]-	578.07932	229.5
[M+NH4]+	597.12042	231.1
[M+K]+	618.04976	233.0
[M+H-H2O]+	562.08386	215.9
[M+HCOO]-	624.08480	241.7
[M+CH3COO]-	638.10045	247.6
[M+Na-2H]-	600.06127	219.6
[M]+	579.08605	233.1
[M]-	579.08715	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.09388

230.0

[M+Na]+

602.07582

228.1

[M-H]-

578.07932

229.5

[M+NH4]+

597.12042

231.1

[M+K]+

618.04976

233.0

[M+H-H2O]+

562.08386

215.9

[M+HCOO]-

624.08480

241.7

[M+CH3COO]-

638.10045

247.6

[M+Na-2H]-

600.06127

219.6

[M]+

579.08605

233.1

[M]-

579.08715

233.1

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

Schembl7830822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe