PubChemLite - Biotin-peg4-nhs ester (C25H40N4O10S)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3

InChI

InChI=1S/C25H40N4O10S/c30-20(4-2-1-3-19-24-18(17-40-19)27-25(34)28-24)26-8-10-36-12-14-38-16-15-37-13-11-35-9-7-23(33)39-29-21(31)5-6-22(29)32/h18-19,24H,1-17H2,(H,26,30)(H2,27,28,34)/t18-,19-,24-/m0/s1

InChIKey

DTLVBHCSSNJCMJ-JXQFQVJHSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

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]+	589.25378	228.8
[M+Na]+	611.23572	225.9
[M-H]-	587.23922	227.9
[M+NH4]+	606.28032	232.2
[M+K]+	627.20966	224.9
[M+H-H2O]+	571.24376	222.2
[M+HCOO]-	633.24470	234.7
[M+CH3COO]-	647.26035	248.3
[M+Na-2H]-	609.22117	220.4
[M]+	588.24595	236.5
[M]-	588.24705	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.25378

228.8

[M+Na]+

611.23572

225.9

[M-H]-

587.23922

227.9

[M+NH4]+

606.28032

232.2

[M+K]+

627.20966

224.9

[M+H-H2O]+

571.24376

222.2

[M+HCOO]-

633.24470

234.7

[M+CH3COO]-

647.26035

248.3

[M+Na-2H]-

609.22117

220.4

[M]+

588.24595

236.5

[M]-

588.24705

236.5

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

Biotin-peg4-nhs ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe