PubChemLite - 274693-53-7 (C16H21NO5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	308.14925	169.7
[M+Na]+	330.13119	177.8
[M+NH4]+	325.17579	177.6
[M+K]+	346.10513	176.1
[M-H]-	306.13469	173.9
[M+Na-2H]-	328.11664	172.3
[M]+	307.14142	171.8
[M]-	307.14252	171.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

308.14925

169.7

[M+Na]+

330.13119

177.8

[M+NH4]+

325.17579

177.6

[M+K]+

346.10513

176.1

[M-H]-

306.13469

173.9

[M+Na-2H]-

328.11664

172.3

[M]+

307.14142

171.8

[M]-

307.14252

171.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

274693-53-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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