PubChemLite - Nsc374028 (C28H30N4O6)

Structural Information

Molecular Formula

SMILES

CC[C@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)CN6CCN(CC6)CCO

InChI

InChI=1S/C28H30N4O6/c1-2-28(38-24(34)16-31-9-7-30(8-10-31)11-12-33)21-14-23-25-19(13-18-5-3-4-6-22(18)29-25)15-32(23)26(35)20(21)17-37-27(28)36/h3-6,13-14,33H,2,7-12,15-17H2,1H3/t28-/m1/s1

InChIKey

JVRWLYWKAJTQFS-MUUNZHRXSA-N

Compound name

[(19R)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[4-(2-hydroxyethyl)piperazin-1-yl]acetate

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]+	519.22383	224.7
[M+Na]+	541.20577	230.5
[M-H]-	517.20927	227.6
[M+NH4]+	536.25037	229.7
[M+K]+	557.17971	225.3
[M+H-H2O]+	501.21381	211.4
[M+HCOO]-	563.21475	228.2
[M+CH3COO]-	577.23040	229.0
[M+Na-2H]-	539.19122	223.8
[M]+	518.21600	225.8
[M]-	518.21710	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.22383

224.7

[M+Na]+

541.20577

230.5

[M-H]-

517.20927

227.6

[M+NH4]+

536.25037

229.7

[M+K]+

557.17971

225.3

[M+H-H2O]+

501.21381

211.4

[M+HCOO]-

563.21475

228.2

[M+CH3COO]-

577.23040

229.0

[M+Na-2H]-

539.19122

223.8

[M]+

518.21600

225.8

[M]-

518.21710

225.8

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

Nsc374028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe