PubChemLite - Schembl6636917 (C25H29N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCC[C@H]3C(=O)NCC4=CN=CC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C25H29N5O5/c1-15-17(29-24(33)35-25(2,3)4)9-10-18-20(15)22(32)34-23(28-18)30-12-6-8-19(30)21(31)27-14-16-7-5-11-26-13-16/h5,7,9-11,13,19H,6,8,12,14H2,1-4H3,(H,27,31)(H,29,33)/t19-/m0/s1

InChIKey

ZKDGVFQKKSGYEK-IBGZPJMESA-N

Compound name

tert-butyl N-[5-methyl-4-oxo-2-[(2S)-2-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,1-benzoxazin-6-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]+	480.22414	216.7
[M+Na]+	502.20608	221.3
[M-H]-	478.20958	224.3
[M+NH4]+	497.25068	220.7
[M+K]+	518.18002	218.6
[M+H-H2O]+	462.21412	205.7
[M+HCOO]-	524.21506	231.0
[M+CH3COO]-	538.23071	241.9
[M+Na-2H]-	500.19153	217.6
[M]+	479.21631	219.2
[M]-	479.21741	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.22414

216.7

[M+Na]+

502.20608

221.3

[M-H]-

478.20958

224.3

[M+NH4]+

497.25068

220.7

[M+K]+

518.18002

218.6

[M+H-H2O]+

462.21412

205.7

[M+HCOO]-

524.21506

231.0

[M+CH3COO]-

538.23071

241.9

[M+Na-2H]-

500.19153

217.6

[M]+

479.21631

219.2

[M]-

479.21741

219.2

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

Schembl6636917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe