PubChemLite - Nsc673591 (C21H15ClN2O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C6=C(C=C5N=C4C3=C2)OCO6)Cl)O

InChI

InChI=1S/C21H15ClN2O6/c1-2-21(27)12-4-14-17-9(6-24(14)19(25)11(12)7-28-20(21)26)3-10-13(23-17)5-15-18(16(10)22)30-8-29-15/h3-5,27H,2,6-8H2,1H3/t21-/m0/s1

InChIKey

AQSRKNJFNKOMDG-NRFANRHFSA-N

Compound name

(5S)-16-chloro-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

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]+	427.06914	194.4
[M+Na]+	449.05108	207.9
[M-H]-	425.05458	201.8
[M+NH4]+	444.09568	208.7
[M+K]+	465.02502	204.6
[M+H-H2O]+	409.05912	187.8
[M+HCOO]-	471.06006	199.9
[M+CH3COO]-	485.07571	204.9
[M+Na-2H]-	447.03653	196.8
[M]+	426.06131	203.2
[M]-	426.06241	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.06914

194.4

[M+Na]+

449.05108

207.9

[M-H]-

425.05458

201.8

[M+NH4]+

444.09568

208.7

[M+K]+

465.02502

204.6

[M+H-H2O]+

409.05912

187.8

[M+HCOO]-

471.06006

199.9

[M+CH3COO]-

485.07571

204.9

[M+Na-2H]-

447.03653

196.8

[M]+

426.06131

203.2

[M]-

426.06241

203.2

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

Nsc673591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe