PubChemLite - Gimatecan (C25H25N3O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N/OC(C)(C)C)O

InChI

InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1

InChIKey

UIVFUQKYVFCEKJ-OPTOVBNMSA-N

Compound name

(19S)-19-ethyl-19-hydroxy-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-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]+	448.18668	209.4
[M+Na]+	470.16862	219.4
[M-H]-	446.17212	214.9
[M+NH4]+	465.21322	222.2
[M+K]+	486.14256	215.1
[M+H-H2O]+	430.17666	200.0
[M+HCOO]-	492.17760	221.7
[M+CH3COO]-	506.19325	218.2
[M+Na-2H]-	468.15407	214.9
[M]+	447.17885	215.6
[M]-	447.17995	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18668

209.4

[M+Na]+

470.16862

219.4

[M-H]-

446.17212

214.9

[M+NH4]+

465.21322

222.2

[M+K]+

486.14256

215.1

[M+H-H2O]+

430.17666

200.0

[M+HCOO]-

492.17760

221.7

[M+CH3COO]-

506.19325

218.2

[M+Na-2H]-

468.15407

214.9

[M]+

447.17885

215.6

[M]-

447.17995

215.6

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

Gimatecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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