PubChemLite - D 131 (C35H28N2O2)

Structural Information

Molecular Formula

SMILES

C1CC2C(C1)N(C3=C2C=C(C=C3)/C=C(\C#N)/C(=O)O)C4=CC=C(C=C4)C=C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C35H28N2O2/c36-23-28(35(38)39)20-25-16-19-34-32(22-25)30-12-7-13-33(30)37(34)29-17-14-24(15-18-29)21-31(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,14-22,30,33H,7,12-13H2,(H,38,39)/b28-20+

InChIKey

GOTRYMLNXIJMCB-VFCFBJKWSA-N

Compound name

(E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid

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]+	509.22238	237.7
[M+Na]+	531.20432	244.3
[M-H]-	507.20782	244.7
[M+NH4]+	526.24892	244.3
[M+K]+	547.17826	229.0
[M+H-H2O]+	491.21236	220.7
[M+HCOO]-	553.21330	246.8
[M+CH3COO]-	567.22895	241.0
[M+Na-2H]-	529.18977	229.2
[M]+	508.21455	228.1
[M]-	508.21565	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.22238

237.7

[M+Na]+

531.20432

244.3

[M-H]-

507.20782

244.7

[M+NH4]+

526.24892

244.3

[M+K]+

547.17826

229.0

[M+H-H2O]+

491.21236

220.7

[M+HCOO]-

553.21330

246.8

[M+CH3COO]-

567.22895

241.0

[M+Na-2H]-

529.18977

229.2

[M]+

508.21455

228.1

[M]-

508.21565

228.1

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

D 131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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