PubChemLite - 134106-68-6 (C26H25N3O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1)C(=O)C=C3C24CC4CN3C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)C(=O)OC

InChI

InChI=1S/C26H25N3O7/c1-11-18(25(32)36-5)19-21(27-11)15(30)8-17-26(19)9-13(26)10-29(17)24(31)14-6-12-7-16(33-2)22(34-3)23(35-4)20(12)28-14/h6-8,13,27-28H,9-10H2,1-5H3

InChIKey

YTGSKSUJQQNWRS-UHFFFAOYSA-N

Compound name

methyl 4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

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]+	492.17653	217.4
[M+Na]+	514.15847	228.6
[M-H]-	490.16197	224.2
[M+NH4]+	509.20307	225.9
[M+K]+	530.13241	221.7
[M+H-H2O]+	474.16651	213.5
[M+HCOO]-	536.16745	228.8
[M+CH3COO]-	550.18310	225.3
[M+Na-2H]-	512.14392	212.4
[M]+	491.16870	229.4
[M]-	491.16980	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17653

217.4

[M+Na]+

514.15847

228.6

[M-H]-

490.16197

224.2

[M+NH4]+

509.20307

225.9

[M+K]+

530.13241

221.7

[M+H-H2O]+

474.16651

213.5

[M+HCOO]-

536.16745

228.8

[M+CH3COO]-

550.18310

225.3

[M+Na-2H]-

512.14392

212.4

[M]+

491.16870

229.4

[M]-

491.16980

229.4

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

134106-68-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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