PubChemLite - Chembl62411 (C23H28N4O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2(CC(C3=CC(=C(C=C32)O)NC(=O)N)(C)C)C4=C1C=CC(=C4NC(=O)N)O)C

InChI

InChI=1S/C23H28N4O4/c1-21(2)9-23(17-11(21)5-6-15(28)18(17)27-20(25)31)10-22(3,4)12-7-14(26-19(24)30)16(29)8-13(12)23/h5-8,28-29H,9-10H2,1-4H3,(H3,24,26,30)(H3,25,27,31)

InChIKey

NBQYMXISJVPDAX-UHFFFAOYSA-N

Compound name

[4'-(carbamoylamino)-5',6-dihydroxy-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]urea

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]+	425.21834	194.6
[M+Na]+	447.20028	203.0
[M-H]-	423.20378	199.9
[M+NH4]+	442.24488	214.3
[M+K]+	463.17422	198.4
[M+H-H2O]+	407.20832	191.1
[M+HCOO]-	469.20926	212.4
[M+CH3COO]-	483.22491	236.2
[M+Na-2H]-	445.18573	196.0
[M]+	424.21051	193.5
[M]-	424.21161	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.21834

194.6

[M+Na]+

447.20028

203.0

[M-H]-

423.20378

199.9

[M+NH4]+

442.24488

214.3

[M+K]+

463.17422

198.4

[M+H-H2O]+

407.20832

191.1

[M+HCOO]-

469.20926

212.4

[M+CH3COO]-

483.22491

236.2

[M+Na-2H]-

445.18573

196.0

[M]+

424.21051

193.5

[M]-

424.21161

193.5

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

Chembl62411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe