PubChemLite - Nsc688718 (C34H34N2O4)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CCC2(C#C)O)CCC4=C/C(=N\OC(=O)C5=CC=CC6=C5NC7=CC=CC=C7C6=O)/CCC34

InChI

InChI=1S/C34H34N2O4/c1-3-34(39)18-16-28-24-13-11-20-19-21(12-14-22(20)23(24)15-17-33(28,34)2)36-40-32(38)27-9-6-8-26-30(27)35-29-10-5-4-7-25(29)31(26)37/h1,4-10,19,22-24,28,39H,11-18H2,2H3,(H,35,37)/b36-21-

InChIKey

JBTTXLNSLWIBNW-IDWIKUEFSA-N

Compound name

[(Z)-(17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino] 9-oxo-10H-acridine-4-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]+	535.25911	236.3
[M+Na]+	557.24105	246.2
[M-H]-	533.24455	239.3
[M+NH4]+	552.28565	247.0
[M+K]+	573.21499	228.2
[M+H-H2O]+	517.24909	218.7
[M+HCOO]-	579.25003	237.2
[M+CH3COO]-	593.26568	238.9
[M+Na-2H]-	555.22650	233.4
[M]+	534.25128	225.7
[M]-	534.25238	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.25911

236.3

[M+Na]+

557.24105

246.2

[M-H]-

533.24455

239.3

[M+NH4]+

552.28565

247.0

[M+K]+

573.21499

228.2

[M+H-H2O]+

517.24909

218.7

[M+HCOO]-

579.25003

237.2

[M+CH3COO]-

593.26568

238.9

[M+Na-2H]-

555.22650

233.4

[M]+

534.25128

225.7

[M]-

534.25238

225.7

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

Nsc688718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe