CID 123933

Dtssp crosslinker

Structural Information

Molecular Formula
C14H16N2O14S4
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCSSCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H16N2O14S4/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28)
InChIKey
VOTJUWBJENROFB-UHFFFAOYSA-N
Compound name
1-[3-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

82
References

4101
Patents

563.9484 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.95568 224.3
[M+Na]+ 586.93762 222.0
[M+NH4]+ 581.98222 221.3
[M+K]+ 602.91156 222.3
[M-H]- 562.94112 215.8
[M+Na-2H]- 584.92307 217.1
[M]+ 563.94785 222.0
[M]- 563.94895 222.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe