PubChemLite - Tetramethoxyscytonemin (C40H34N2O8)

Structural Information

Molecular Formula

SMILES

COC(C1=CC=C(C=C1)O)C2(C3=C(C4=CC=CC=C4N3)/C(=C\5/C6=C(C(C5=O)(C(C7=CC=C(C=C7)O)OC)OC)NC8=CC=CC=C86)/C2=O)OC

InChI

InChI=1S/C40H34N2O8/c1-47-37(21-13-17-23(43)18-14-21)39(49-3)33-29(25-9-5-7-11-27(25)41-33)31(35(39)45)32-30-26-10-6-8-12-28(26)42-34(30)40(50-4,36(32)46)38(48-2)22-15-19-24(44)20-16-22/h5-20,37-38,41-44H,1-4H3/b32-31+

InChIKey

JJTLRFUXUFDNRP-QNEJGDQOSA-N

Compound name

(1E)-3-[(4-hydroxyphenyl)-methoxymethyl]-1-[3-[(4-hydroxyphenyl)-methoxymethyl]-3-methoxy-2-oxo-4H-cyclopenta[b]indol-1-ylidene]-3-methoxy-4H-cyclopenta[b]indol-2-one

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]+	671.23878	248.8
[M+Na]+	693.22072	255.2
[M-H]-	669.22422	261.4
[M+NH4]+	688.26532	257.3
[M+K]+	709.19466	251.0
[M+H-H2O]+	653.22876	242.2
[M+HCOO]-	715.22970	258.9
[M+CH3COO]-	729.24535	254.2
[M+Na-2H]-	691.20617	241.6
[M]+	670.23095	256.4
[M]-	670.23205	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.23878

248.8

[M+Na]+

693.22072

255.2

[M-H]-

669.22422

261.4

[M+NH4]+

688.26532

257.3

[M+K]+

709.19466

251.0

[M+H-H2O]+

653.22876

242.2

[M+HCOO]-

715.22970

258.9

[M+CH3COO]-

729.24535

254.2

[M+Na-2H]-

691.20617

241.6

[M]+

670.23095

256.4

[M]-

670.23205

256.4

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

Tetramethoxyscytonemin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe