PubChemLite - No. 407 (C23H33N5O8S)

Structural Information

Molecular Formula

SMILES

COCCN(CC(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC2=CC(=C(C=C2C=C1)OC)OC

InChI

InChI=1S/C23H33N5O8S/c1-34-10-9-28(14-21(29)30)22(31)18(5-4-8-26-23(24)25)27-37(32,33)17-7-6-15-12-19(35-2)20(36-3)13-16(15)11-17/h6-7,11-13,18,27H,4-5,8-10,14H2,1-3H3,(H,29,30)(H4,24,25,26)/t18-/m0/s1

InChIKey

NWPBDBZSRAXKBY-SFHVURJKSA-N

Compound name

2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetic 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]+	540.21224	220.2
[M+Na]+	562.19418	218.8
[M-H]-	538.19768	222.4
[M+NH4]+	557.23878	224.0
[M+K]+	578.16812	219.7
[M+H-H2O]+	522.20222	210.2
[M+HCOO]-	584.20316	234.9
[M+CH3COO]-	598.21881	262.4
[M+Na-2H]-	560.17963	220.2
[M]+	539.20441	226.8
[M]-	539.20551	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.21224

220.2

[M+Na]+

562.19418

218.8

[M-H]-

538.19768

222.4

[M+NH4]+

557.23878

224.0

[M+K]+

578.16812

219.7

[M+H-H2O]+

522.20222

210.2

[M+HCOO]-

584.20316

234.9

[M+CH3COO]-

598.21881

262.4

[M+Na-2H]-

560.17963

220.2

[M]+

539.20441

226.8

[M]-

539.20551

226.8

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

No. 407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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Patent stripe