PubChemLite - 66937-35-7 (C22H29N5O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCOCC3C(=O)O

InChI

InChI=1S/C22H29N5O7S/c1-33-16-6-4-14-5-7-17(12-15(14)11-16)35(31,32)26-18(3-2-8-25-22(23)24)20(28)27-9-10-34-13-19(27)21(29)30/h4-7,11-12,18-19,26H,2-3,8-10,13H2,1H3,(H,29,30)(H4,23,24,25)

InChIKey

WLUGWQSRWFOOMD-UHFFFAOYSA-N

Compound name

4-[5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]morpholine-3-carboxylic 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]+	508.18605	211.9
[M+Na]+	530.16799	211.0
[M-H]-	506.17149	215.3
[M+NH4]+	525.21259	213.9
[M+K]+	546.14193	210.4
[M+H-H2O]+	490.17603	202.2
[M+HCOO]-	552.17697	221.0
[M+CH3COO]-	566.19262	250.1
[M+Na-2H]-	528.15344	213.0
[M]+	507.17822	211.4
[M]-	507.17932	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.18605

211.9

[M+Na]+

530.16799

211.0

[M-H]-

506.17149

215.3

[M+NH4]+

525.21259

213.9

[M+K]+

546.14193

210.4

[M+H-H2O]+

490.17603

202.2

[M+HCOO]-

552.17697

221.0

[M+CH3COO]-

566.19262

250.1

[M+Na-2H]-

528.15344

213.0

[M]+

507.17822

211.4

[M]-

507.17932

211.4

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

66937-35-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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