CID 118925

Einecs 252-907-8

Structural Information

Molecular Formula
C18H27N3O9S3
SMILES
C(CS)C(=O)OCCN1C(=O)N(C(=O)N(C1=O)CCOC(=O)CCS)CCOC(=O)CCS
InChI
InChI=1S/C18H27N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h31-33H,1-12H2
InChIKey
CFKONAWMNQERAG-UHFFFAOYSA-N
Compound name
2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2900
Patents

525.09094 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.09822 207.5
[M+Na]+ 548.08016 211.6
[M-H]- 524.08366 205.0
[M+NH4]+ 543.12476 209.6
[M+K]+ 564.05410 205.2
[M+H-H2O]+ 508.08820 199.1
[M+HCOO]- 570.08914 208.3
[M+CH3COO]- 584.10479 238.0
[M+Na-2H]- 546.06561 203.3
[M]+ 525.09039 220.8
[M]- 525.09149 220.8
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