PubChemLite - Elephantin (C20H22O7)

Structural Information

Molecular Formula

SMILES

CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C

InChI

InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1

InChIKey

HSTUUCOYVIWGLJ-DXUAHVLSSA-N

Compound name

[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 3-methylbut-2-enoate

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	177.5
[M+Na]+	397.12579	187.2
[M-H]-	373.12929	182.4
[M+NH4]+	392.17039	187.9
[M+K]+	413.09973	187.0
[M+H-H2O]+	357.13383	180.1
[M+HCOO]-	419.13477	186.7
[M+CH3COO]-	433.15042	218.0
[M+Na-2H]-	395.11124	177.5
[M]+	374.13602	184.4
[M]-	374.13712	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14385

177.5

[M+Na]+

397.12579

187.2

[M-H]-

373.12929

182.4

[M+NH4]+

392.17039

187.9

[M+K]+

413.09973

187.0

[M+H-H2O]+

357.13383

180.1

[M+HCOO]-

419.13477

186.7

[M+CH3COO]-

433.15042

218.0

[M+Na-2H]-

395.11124

177.5

[M]+

374.13602

184.4

[M]-

374.13712

184.4

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

Elephantin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe