PubChemLite - Nsc646468 (C37H39N3O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2C3=C1C4=CC=CC=C4OC35C6=C(C=C(C=C6)N(CC)CC)OC7=C5C=C(C=C7)N(CC)CC

InChI

InChI=1S/C37H39N3O2/c1-6-38(7-2)25-20-22-33-30(23-25)37(29-21-19-26(24-34(29)41-33)39(8-3)9-4)35-27-15-11-13-17-31(27)40(10-5)36(35)28-16-12-14-18-32(28)42-37/h11-24H,6-10H2,1-5H3

InChIKey

WEYKBOLXDAIZLE-UHFFFAOYSA-N

Compound name

2-N',2-N',6-N',6-N',11-pentaethylspiro[chromeno[4,3-b]indole-6,9'-xanthene]-2',6'-diamine

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]+	558.31148	243.7
[M+Na]+	580.29342	250.4
[M-H]-	556.29692	254.6
[M+NH4]+	575.33802	252.9
[M+K]+	596.26736	245.6
[M+H-H2O]+	540.30146	228.8
[M+HCOO]-	602.30240	255.8
[M+CH3COO]-	616.31805	249.7
[M+Na-2H]-	578.27887	244.7
[M]+	557.30365	250.2
[M]-	557.30475	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.31148

243.7

[M+Na]+

580.29342

250.4

[M-H]-

556.29692

254.6

[M+NH4]+

575.33802

252.9

[M+K]+

596.26736

245.6

[M+H-H2O]+

540.30146

228.8

[M+HCOO]-

602.30240

255.8

[M+CH3COO]-

616.31805

249.7

[M+Na-2H]-

578.27887

244.7

[M]+

557.30365

250.2

[M]-

557.30475

250.2

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

Nsc646468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe