PubChemLite - Schembl6636215 (C30H40N6O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)CCCNC(=O)OC(C)(C)C

InChI

InChI=1S/C30H40N6O6/c1-19-21(33-23(37)12-10-17-32-28(40)42-29(2,3)4)13-14-22-24(19)25(38)41-27(34-22)35-30(5,6)26(39)36(7)18-15-20-11-8-9-16-31-20/h8-9,11,13-14,16H,10,12,15,17-18H2,1-7H3,(H,32,40)(H,33,37)(H,34,35)

InChIKey

NTKLLNOGIGDTDU-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]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]+	581.30818	244.1
[M+Na]+	603.29012	244.9
[M-H]-	579.29362	250.2
[M+NH4]+	598.33472	243.6
[M+K]+	619.26406	245.3
[M+H-H2O]+	563.29816	232.4
[M+HCOO]-	625.29910	259.1
[M+CH3COO]-	639.31475	271.5
[M+Na-2H]-	601.27557	247.2
[M]+	580.30035	251.1
[M]-	580.30145	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.30818

244.1

[M+Na]+

603.29012

244.9

[M-H]-

579.29362

250.2

[M+NH4]+

598.33472

243.6

[M+K]+

619.26406

245.3

[M+H-H2O]+

563.29816

232.4

[M+HCOO]-

625.29910

259.1

[M+CH3COO]-

639.31475

271.5

[M+Na-2H]-

601.27557

247.2

[M]+

580.30035

251.1

[M]-

580.30145

251.1

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

Schembl6636215

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe