CID 3046405

62052-68-0

Structural Information

Molecular Formula
C18H27NO7S2
SMILES
CC(C)OC(=O)C(=C1SCC(S1)OC(=O)CN2CCOCC2)C(=O)OC(C)C
InChI
InChI=1S/C18H27NO7S2/c1-11(2)24-16(21)15(17(22)25-12(3)4)18-27-10-14(28-18)26-13(20)9-19-5-7-23-8-6-19/h11-12,14H,5-10H2,1-4H3
InChIKey
PUMJTDYDLMKBPG-UHFFFAOYSA-N
Compound name
dipropan-2-yl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.1229 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13018 200.2
[M+Na]+ 456.11212 199.3
[M-H]- 432.11562 203.4
[M+NH4]+ 451.15672 208.4
[M+K]+ 472.08606 199.7
[M+H-H2O]+ 416.12016 194.0
[M+HCOO]- 478.12110 200.7
[M+CH3COO]- 492.13675 221.4
[M+Na-2H]- 454.09757 191.6
[M]+ 433.12235 202.9
[M]- 433.12345 202.9
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.