CID 3046404

62052-67-9

Structural Information

Molecular Formula
C18H27NO6S2
SMILES
CC(C)OC(=O)/C(=C\1/SCC(S1)OC(C)(N2CCCC2)O)/C(=O)OC(=C)C
InChI
InChI=1S/C18H27NO6S2/c1-11(2)23-15(20)14(16(21)24-12(3)4)17-26-10-13(27-17)25-18(5,22)19-8-6-7-9-19/h12-13,22H,1,6-10H2,2-5H3/b17-14-
InChIKey
JKZKZTYFECVCTL-VKAVYKQESA-N
Compound name
1-O-propan-2-yl 3-O-prop-1-en-2-yl (2E)-2-[4-(1-hydroxy-1-pyrrolidin-1-ylethoxy)-1,3-dithiolan-2-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.128 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13528 201.3
[M+Na]+ 440.11722 201.7
[M-H]- 416.12072 203.4
[M+NH4]+ 435.16182 212.9
[M+K]+ 456.09116 200.4
[M+H-H2O]+ 400.12526 196.6
[M+HCOO]- 462.12620 202.5
[M+CH3COO]- 476.14185 216.2
[M+Na-2H]- 438.10267 192.1
[M]+ 417.12745 202.9
[M]- 417.12855 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.