CID 57552342

Schembl471918

Structural Information

Molecular Formula
C21H33N3O9S3
SMILES
CC(CC(=O)OCCN1C(=O)N(C(=O)N(C1=O)CCOC(=O)CC(C)S)CCOC(=O)CC(C)S)S
InChI
InChI=1S/C21H33N3O9S3/c1-13(34)10-16(25)31-7-4-22-19(28)23(5-8-32-17(26)11-14(2)35)21(30)24(20(22)29)6-9-33-18(27)12-15(3)36/h13-15,34-36H,4-12H2,1-3H3
InChIKey
NKMOLEYVYVWWJC-UHFFFAOYSA-N
Compound name
2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1338
Patents

567.1379 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.14518 215.8
[M+Na]+ 590.12712 217.5
[M-H]- 566.13062 212.9
[M+NH4]+ 585.17172 216.0
[M+K]+ 606.10106 212.6
[M+H-H2O]+ 550.13516 207.7
[M+HCOO]- 612.13610 212.7
[M+CH3COO]- 626.15175 248.3
[M+Na-2H]- 588.11257 209.1
[M]+ 567.13735 228.8
[M]- 567.13845 228.8
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.