PubChemLite - Silatecan (C26H30N2O5Si)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30N2O5Si/c1-7-26(32)18-11-20-21-16(12-28(20)23(30)17(18)13-33-24(26)31)22(34(5,6)25(2,3)4)15-10-14(29)8-9-19(15)27-21/h8-11,29,32H,7,12-13H2,1-6H3/t26-/m0/s1

InChIKey

XUSKJHCMMWAAHV-SANMLTNESA-N

Compound name

(19S)-10-[tert-butyl(dimethyl)silyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(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]+	479.19968	220.2
[M+Na]+	501.18162	229.8
[M-H]-	477.18512	223.2
[M+NH4]+	496.22622	231.6
[M+K]+	517.15556	225.4
[M+H-H2O]+	461.18966	212.4
[M+HCOO]-	523.19060	225.6
[M+CH3COO]-	537.20625	236.9
[M+Na-2H]-	499.16707	223.8
[M]+	478.19185	225.0
[M]-	478.19295	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.19968

220.2

[M+Na]+

501.18162

229.8

[M-H]-

477.18512

223.2

[M+NH4]+

496.22622

231.6

[M+K]+

517.15556

225.4

[M+H-H2O]+

461.18966

212.4

[M+HCOO]-

523.19060

225.6

[M+CH3COO]-

537.20625

236.9

[M+Na-2H]-

499.16707

223.8

[M]+

478.19185

225.0

[M]-

478.19295

225.0

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

Silatecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe