PubChemLite - Bpo-pll (C22H32N4O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C

InChI

InChI=1S/C22H32N4O6S/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32)/t14-,16?,17+,19-/m1/s1

InChIKey

WJEDAXQWYZLHII-CWGCDAKASA-N

Compound name

(2R,4S)-2-[2-[[(5R)-5-amino-5-carboxypentyl]amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-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]+	481.21153	210.7
[M+Na]+	503.19347	208.3
[M-H]-	479.19697	209.5
[M+NH4]+	498.23807	216.7
[M+K]+	519.16741	205.9
[M+H-H2O]+	463.20151	203.8
[M+HCOO]-	525.20245	217.5
[M+CH3COO]-	539.21810	237.1
[M+Na-2H]-	501.17892	204.0
[M]+	480.20370	208.0
[M]-	480.20480	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.21153

210.7

[M+Na]+

503.19347

208.3

[M-H]-

479.19697

209.5

[M+NH4]+

498.23807

216.7

[M+K]+

519.16741

205.9

[M+H-H2O]+

463.20151

203.8

[M+HCOO]-

525.20245

217.5

[M+CH3COO]-

539.21810

237.1

[M+Na-2H]-

501.17892

204.0

[M]+

480.20370

208.0

[M]-

480.20480

208.0

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

Bpo-pll

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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