PubChemLite - Ns00117005 (C22H29NO7)

Structural Information

Molecular Formula

SMILES

C1CC[C@@]23CCN[C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C22H29NO7/c24-16-17(25)19(20(27)28)30-21(18(16)26)29-12-5-4-11-9-15-13-3-1-2-6-22(13,7-8-23-15)14(11)10-12/h4-5,10,13,15-19,21,23-26H,1-3,6-9H2,(H,27,28)/t13-,15+,16-,17-,18+,19-,21+,22+/m0/s1

InChIKey

QYVMECDBFFRIEZ-OYXPUGGQSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	420.20168	197.1
[M+Na]+	442.18362	198.1
[M-H]-	418.18712	196.9
[M+NH4]+	437.22822	204.7
[M+K]+	458.15756	194.9
[M+H-H2O]+	402.19166	188.0
[M+HCOO]-	464.19260	195.4
[M+CH3COO]-	478.20825	200.9
[M+Na-2H]-	440.16907	196.2
[M]+	419.19385	187.6
[M]-	419.19495	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.20168

197.1

[M+Na]+

442.18362

198.1

[M-H]-

418.18712

196.9

[M+NH4]+

437.22822

204.7

[M+K]+

458.15756

194.9

[M+H-H2O]+

402.19166

188.0

[M+HCOO]-

464.19260

195.4

[M+CH3COO]-

478.20825

200.9

[M+Na-2H]-

440.16907

196.2

[M]+

419.19385

187.6

[M]-

419.19495

187.6

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

Ns00117005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe