PubChemLite - 78850-37-0 (C18H23NO10)

Structural Information

Molecular Formula

SMILES

CC1=N[C@@H]2[C@H](O1)C=C(O[C@H]2[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC

InChI

InChI=1S/C18H23NO10/c1-8-19-15-12(26-8)6-13(18(23)24-5)29-17(15)16(28-11(4)22)14(27-10(3)21)7-25-9(2)20/h6,12,14-17H,7H2,1-5H3/t12-,14-,15-,16-,17-/m1/s1

InChIKey

NHGHQTDLCDGYEQ-LMHBHQSJSA-N

Compound name

methyl (3aR,4R,7aR)-2-methyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole-6-carboxylate

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]+	414.13948	189.2
[M+Na]+	436.12142	193.1
[M-H]-	412.12492	193.1
[M+NH4]+	431.16602	197.8
[M+K]+	452.09536	197.7
[M+H-H2O]+	396.12946	182.9
[M+HCOO]-	458.13040	202.1
[M+CH3COO]-	472.14605	224.6
[M+Na-2H]-	434.10687	186.1
[M]+	413.13165	199.6
[M]-	413.13275	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.13948

189.2

[M+Na]+

436.12142

193.1

[M-H]-

412.12492

193.1

[M+NH4]+

431.16602

197.8

[M+K]+

452.09536

197.7

[M+H-H2O]+

396.12946

182.9

[M+HCOO]-

458.13040

202.1

[M+CH3COO]-

472.14605

224.6

[M+Na-2H]-

434.10687

186.1

[M]+

413.13165

199.6

[M]-

413.13275

199.6

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

78850-37-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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