PubChemLite - Indotecan (C26H26N2O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCN6CCOCC6)OC

InChI

InChI=1S/C26H26N2O7/c1-31-19-10-15-18(13-20(19)32-2)26(30)28(5-3-4-27-6-8-33-9-7-27)24-16-11-21-22(35-14-34-21)12-17(16)25(29)23(15)24/h10-13H,3-9,14H2,1-2H3

InChIKey

FMFIFGLHVOZDEL-UHFFFAOYSA-N

Compound name

15,16-dimethoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-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]+	479.18128	211.7
[M+Na]+	501.16322	220.0
[M-H]-	477.16672	221.3
[M+NH4]+	496.20782	219.9
[M+K]+	517.13716	218.6
[M+H-H2O]+	461.17126	203.3
[M+HCOO]-	523.17220	221.6
[M+CH3COO]-	537.18785	220.1
[M+Na-2H]-	499.14867	210.0
[M]+	478.17345	219.4
[M]-	478.17455	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.18128

211.7

[M+Na]+

501.16322

220.0

[M-H]-

477.16672

221.3

[M+NH4]+

496.20782

219.9

[M+K]+

517.13716

218.6

[M+H-H2O]+

461.17126

203.3

[M+HCOO]-

523.17220

221.6

[M+CH3COO]-

537.18785

220.1

[M+Na-2H]-

499.14867

210.0

[M]+

478.17345

219.4

[M]-

478.17455

219.4

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

Indotecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe