PubChemLite - Sc-49992 (C22H33N5O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCN=C(N)N

InChI

InChI=1S/C22H33N5O6/c23-22(24)25-12-8-3-1-2-7-11-18(28)26-16(14-19(29)30)20(31)27-17(21(32)33)13-15-9-5-4-6-10-15/h4-6,9-10,16-17H,1-3,7-8,11-14H2,(H,26,28)(H,27,31)(H,29,30)(H,32,33)(H4,23,24,25)/t16-,17-/m0/s1

InChIKey

PLSJXKVBQIPFJY-IRXDYDNUSA-N

Compound name

(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[8-(diaminomethylideneamino)octanoylamino]-4-oxobutanoic 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]+	464.25035	211.7
[M+Na]+	486.23229	207.6
[M-H]-	462.23579	210.6
[M+NH4]+	481.27689	207.8
[M+K]+	502.20623	207.7
[M+H-H2O]+	446.24033	201.4
[M+HCOO]-	508.24127	198.7
[M+CH3COO]-	522.25692	246.5
[M+Na-2H]-	484.21774	204.9
[M]+	463.24252	208.7
[M]-	463.24362	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.25035

211.7

[M+Na]+

486.23229

207.6

[M-H]-

462.23579

210.6

[M+NH4]+

481.27689

207.8

[M+K]+

502.20623

207.7

[M+H-H2O]+

446.24033

201.4

[M+HCOO]-

508.24127

198.7

[M+CH3COO]-

522.25692

246.5

[M+Na-2H]-

484.21774

204.9

[M]+

463.24252

208.7

[M]-

463.24362

208.7

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

Sc-49992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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