PubChemLite - Nagilactone c (C19H22O7)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O

InChI

InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1

InChIKey

DGNOPGIIPQKNHD-RSKPZANQSA-N

Compound name

(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione

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]+	363.14385	178.2
[M+Na]+	385.12579	190.3
[M-H]-	361.12929	184.9
[M+NH4]+	380.17039	191.4
[M+K]+	401.09973	189.5
[M+H-H2O]+	345.13383	174.7
[M+HCOO]-	407.13477	183.9
[M+CH3COO]-	421.15042	188.9
[M+Na-2H]-	383.11124	182.8
[M]+	362.13602	188.0
[M]-	362.13712	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14385

178.2

[M+Na]+

385.12579

190.3

[M-H]-

361.12929

184.9

[M+NH4]+

380.17039

191.4

[M+K]+

401.09973

189.5

[M+H-H2O]+

345.13383

174.7

[M+HCOO]-

407.13477

183.9

[M+CH3COO]-

421.15042

188.9

[M+Na-2H]-

383.11124

182.8

[M]+

362.13602

188.0

[M]-

362.13712

188.0

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

Nagilactone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe