PubChemLite - Unii-9x6i4d5fvq (C20H22O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2C[C@@]3(OC4([C@]2(C5(O3)COC(=O)[C@]5(CC4)C)C)OC1=O)C6=COC=C6

InChI

InChI=1S/C20H22O7/c1-11-13-8-18(12-4-7-23-9-12)26-19-10-24-15(22)16(19,2)5-6-20(27-18,17(13,19)3)25-14(11)21/h4,7,9,11,13H,5-6,8,10H2,1-3H3/t11-,13+,16-,17-,18-,19?,20?/m1/s1

InChIKey

MIZCOUBLUGPQEO-FPASHFTESA-N

Compound name

(3R,5S,6R,12S,16R)-3-(furan-3-yl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.13,9.01,12.05,16]heptadecane-7,13-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]+	375.14385	161.0
[M+Na]+	397.12579	169.0
[M-H]-	373.12929	169.5
[M+NH4]+	392.17039	183.7
[M+K]+	413.09973	170.8
[M+H-H2O]+	357.13383	153.5
[M+HCOO]-	419.13477	163.8
[M+CH3COO]-	433.15042	171.9
[M+Na-2H]-	395.11124	170.5
[M]+	374.13602	167.9
[M]-	374.13712	167.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14385

161.0

[M+Na]+

397.12579

169.0

[M-H]-

373.12929

169.5

[M+NH4]+

392.17039

183.7

[M+K]+

413.09973

170.8

[M+H-H2O]+

357.13383

153.5

[M+HCOO]-

419.13477

163.8

[M+CH3COO]-

433.15042

171.9

[M+Na-2H]-

395.11124

170.5

[M]+

374.13602

167.9

[M]-

374.13712

167.9

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

Unii-9x6i4d5fvq

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe