CID 468888

Bwgjxzvhjkywdg-kbpbesrzsa-n

Structural Information

Molecular Formula
C20H20N2O8S2
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CO)C(=O)O)SSC2=CC=CC=C2C(=O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C20H20N2O8S2/c23-9-13(19(27)28)21-17(25)11-5-1-3-7-15(11)31-32-16-8-4-2-6-12(16)18(26)22-14(10-24)20(29)30/h1-8,13-14,23-24H,9-10H2,(H,21,25)(H,22,26)(H,27,28)(H,29,30)/t13-,14-/m0/s1
InChIKey
BWGJXZVHJKYWDG-KBPBESRZSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

480.0661 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.07338 203.1
[M+Na]+ 503.05532 201.3
[M-H]- 479.05882 201.6
[M+NH4]+ 498.09992 205.8
[M+K]+ 519.02926 197.1
[M+H-H2O]+ 463.06336 194.5
[M+HCOO]- 525.06430 206.3
[M+CH3COO]- 539.07995 230.0
[M+Na-2H]- 501.04077 199.5
[M]+ 480.06555 203.7
[M]- 480.06665 203.7
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.