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]+ 526.15238 210.6
[M+Na]+ 548.13432 212.3
[M-H]- 524.13782 220.6
[M+NH4]+ 543.17892 221.3
[M+K]+ 564.10826 221.2
[M+H-H2O]+ 508.14236 211.8
[M+HCOO]- 570.14330 215.3
[M+CH3COO]- 584.15895 251.0
[M+Na-2H]- 546.11977 216.2
[M]+ 525.14455 223.4
[M]- 525.14565 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.