PubChemLite - Nsc692357 (C36H38N2O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C3=CC=CC=C3C(=C2C4=C(C5=CC=CC=C5N4)CC(=O)OC)CC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C36H38N2O13/c1-18(39)47-17-28-33(48-19(2)40)34(49-20(3)41)35(50-21(4)42)36(51-28)38-27-14-10-8-12-23(27)25(16-30(44)46-6)32(38)31-24(15-29(43)45-5)22-11-7-9-13-26(22)37-31/h7-14,28,33-37H,15-17H2,1-6H3

InChIKey

QEFOUADVBQEZMG-UHFFFAOYSA-N

Compound name

methyl 2-[2-[3-(2-methoxy-2-oxoethyl)-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-2-yl]-1H-indol-3-yl]acetate

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]+	707.24465	256.2
[M+Na]+	729.22659	257.3
[M-H]-	705.23009	265.1
[M+NH4]+	724.27119	253.9
[M+K]+	745.20053	261.1
[M+H-H2O]+	689.23463	247.9
[M+HCOO]-	751.23557	265.0
[M+CH3COO]-	765.25122	278.4
[M+Na-2H]-	727.21204	256.5
[M]+	706.23682	270.4
[M]-	706.23792	270.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.24465

256.2

[M+Na]+

729.22659

257.3

[M-H]-

705.23009

265.1

[M+NH4]+

724.27119

253.9

[M+K]+

745.20053

261.1

[M+H-H2O]+

689.23463

247.9

[M+HCOO]-

751.23557

265.0

[M+CH3COO]-

765.25122

278.4

[M+Na-2H]-

727.21204

256.5

[M]+

706.23682

270.4

[M]-

706.23792

270.4

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

Nsc692357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe