PubChemLite - Com-s-s-cob(4-) (C13H26NO10PS3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCSSCCS(=O)(=O)O)OP(=O)(O)O

InChI

InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1

InChIKey

OBGQLHXSMIBYLN-PWSUYJOCSA-N

Compound name

(2S,3R)-3-phosphonooxy-2-[7-(2-sulfoethyldisulfanyl)heptanoylamino]butanoic 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]+	484.05293	208.2
[M+Na]+	506.03487	205.6
[M-H]-	482.03837	202.8
[M+NH4]+	501.07947	208.6
[M+K]+	522.00881	202.8
[M+H-H2O]+	466.04291	196.5
[M+HCOO]-	528.04385	208.9
[M+CH3COO]-	542.05950	223.0
[M+Na-2H]-	504.02032	193.4
[M]+	483.04510	207.6
[M]-	483.04620	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.05293

208.2

[M+Na]+

506.03487

205.6

[M-H]-

482.03837

202.8

[M+NH4]+

501.07947

208.6

[M+K]+

522.00881

202.8

[M+H-H2O]+

466.04291

196.5

[M+HCOO]-

528.04385

208.9

[M+CH3COO]-

542.05950

223.0

[M+Na-2H]-

504.02032

193.4

[M]+

483.04510

207.6

[M]-

483.04620

207.6

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

Com-s-s-cob(4-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe