CID 12096654

Ec 700-846-7

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC1(O[C@H]2[C@@H](C[C@@H]([C@H]2O1)O)NC(=O)OCC3=CC=CC=C3)C
InChI
InChI=1S/C16H21NO5/c1-16(2)21-13-11(8-12(18)14(13)22-16)17-15(19)20-9-10-6-4-3-5-7-10/h3-7,11-14,18H,8-9H2,1-2H3,(H,17,19)/t11-,12+,13+,14-/m1/s1
InChIKey
VPICQZQITAJOQA-ZOBORPQBSA-N
Compound name
benzyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

307.14197 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14925 169.6
[M+Na]+ 330.13119 175.6
[M-H]- 306.13469 177.1
[M+NH4]+ 325.17579 187.3
[M+K]+ 346.10513 175.3
[M+H-H2O]+ 290.13923 165.0
[M+HCOO]- 352.14017 188.0
[M+CH3COO]- 366.15582 202.0
[M+Na-2H]- 328.11664 171.8
[M]+ 307.14142 171.5
[M]- 307.14252 171.5
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.