CID 9588592

81877-63-6

Structural Information

Molecular Formula
C19H31N3O10S2
SMILES
CC1(OC[C@]2(O1)[C@H]([C@H]3[C@@H](CO2)OC(O3)(C)C)OS(=O)N(C)C(=O)O/N=C(/C(=O)N(C)C)\SC)C
InChI
InChI=1S/C19H31N3O10S2/c1-17(2)27-10-19(32-17)13(12-11(9-26-19)28-18(3,4)29-12)31-34(25)22(7)16(24)30-20-14(33-8)15(23)21(5)6/h11-13H,9-10H2,1-8H3/b20-14-/t11-,12-,13+,19+,34?/m1/s1
InChIKey
YOMGDVUJICOVOV-ILCIEYQTSA-N
Compound name
methyl (1Z)-N-[[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxysulfinyl-methylcarbamoyl]oxy-2-(dimethylamino)-2-oxoethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1451 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.152376 210.6
[M+Na]+ 548.134318 212.3
[M-H]- 524.137824 220.6
[M+NH4]+ 543.178923 221.3
[M+K]+ 564.108258 221.2
[M+H-H2O]+ 508.142360 211.8
[M+HCOO]- 570.143301 215.3
[M+CH3COO]- 584.158951 251.0
[M+Na-2H]- 546.119766 216.2
[M]+ 525.14455142 223.4
[M]- 525.14564858 223.4
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.