CID 495437

Nsc655066

Structural Information

Molecular Formula
C18H18N2O6S
SMILES
C1=CC=C(C=C1)COC(=O)NC(CO)C(=O)NC2C(C(=O)C3=C2C=CS3)O
InChI
InChI=1S/C18H18N2O6S/c21-8-12(19-18(25)26-9-10-4-2-1-3-5-10)17(24)20-13-11-6-7-27-16(11)15(23)14(13)22/h1-7,12-14,21-22H,8-9H2,(H,19,25)(H,20,24)
InChIKey
ZFZRRDNJQBHBJQ-UHFFFAOYSA-N
Compound name
benzyl N-[3-hydroxy-1-[(5-hydroxy-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl)amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.08856 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.09584 188.2
[M+Na]+ 413.07778 192.0
[M-H]- 389.08128 193.2
[M+NH4]+ 408.12238 202.1
[M+K]+ 429.05172 189.2
[M+H-H2O]+ 373.08582 182.4
[M+HCOO]- 435.08676 203.6
[M+CH3COO]- 449.10241 215.9
[M+Na-2H]- 411.06323 185.8
[M]+ 390.08801 190.9
[M]- 390.08911 190.9
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.