CID 5460331

Com-s-s-cob(4-)

Structural Information

Molecular Formula
C13H26NO10PS3
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

compound 2d structure
2
Annotation Hits

2
References

38
Patents

483.04565 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.