PubChemLite - Np603 (C26H26N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(NC(=C1CCC(=O)O)C)/C=C\2/C3=C(C=C(C=C3)C4=CC(=CC(=C4)OC)OC)NC2=O

InChI

InChI=1S/C26H26N2O5/c1-14-20(7-8-25(29)30)15(2)27-23(14)13-22-21-6-5-16(11-24(21)28-26(22)31)17-9-18(32-3)12-19(10-17)33-4/h5-6,9-13,27H,7-8H2,1-4H3,(H,28,31)(H,29,30)/b22-13-

InChIKey

ZIZSHSPAAJIYOD-XKZIYDEJSA-N

Compound name

3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic 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]+	447.19145	209.5
[M+Na]+	469.17339	217.2
[M-H]-	445.17689	215.2
[M+NH4]+	464.21799	218.8
[M+K]+	485.14733	210.2
[M+H-H2O]+	429.18143	201.6
[M+HCOO]-	491.18237	224.0
[M+CH3COO]-	505.19802	228.5
[M+Na-2H]-	467.15884	202.6
[M]+	446.18362	212.2
[M]-	446.18472	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.19145

209.5

[M+Na]+

469.17339

217.2

[M-H]-

445.17689

215.2

[M+NH4]+

464.21799

218.8

[M+K]+

485.14733

210.2

[M+H-H2O]+

429.18143

201.6

[M+HCOO]-

491.18237

224.0

[M+CH3COO]-

505.19802

228.5

[M+Na-2H]-

467.15884

202.6

[M]+

446.18362

212.2

[M]-

446.18472

212.2

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

Np603

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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