PubChemLite - Euphorbin e (C33H42O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1C/C/2=C(/[C@H](/C=C/C([C@@H](C[C@H](/C(=C/C2[C@H]1OC(=O)C3=CC=CC=C3)/C)C(=O)OC)OC(=O)C)(C)C)C)\OC(=O)C

InChI

InChI=1S/C33H42O8/c1-19-14-15-33(6,7)28(39-22(4)34)18-25(32(37)38-8)20(2)16-26-27(29(19)40-23(5)35)17-21(3)30(26)41-31(36)24-12-10-9-11-13-24/h9-16,19,21,25-26,28,30H,17-18H2,1-8H3/b15-14+,20-16+,29-27+/t19-,21-,25+,26?,28+,30-/m0/s1

InChIKey

BSEUVBISSZPVKT-VRCZBDOOSA-N

Compound name

methyl (1S,2S,3aE,5S,6E,9R,11R,12E)-4,9-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-1,2,3,5,9,10,11,13a-octahydrocyclopenta[12]annulene-11-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]+	567.29524	229.7
[M+Na]+	589.27718	233.8
[M-H]-	565.28068	235.1
[M+NH4]+	584.32178	236.2
[M+K]+	605.25112	233.7
[M+H-H2O]+	549.28522	226.8
[M+HCOO]-	611.28616	241.9
[M+CH3COO]-	625.30181	252.1
[M+Na-2H]-	587.26263	220.0
[M]+	566.28741	234.6
[M]-	566.28851	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.29524

229.7

[M+Na]+

589.27718

233.8

[M-H]-

565.28068

235.1

[M+NH4]+

584.32178

236.2

[M+K]+

605.25112

233.7

[M+H-H2O]+

549.28522

226.8

[M+HCOO]-

611.28616

241.9

[M+CH3COO]-

625.30181

252.1

[M+Na-2H]-

587.26263

220.0

[M]+

566.28741

234.6

[M]-

566.28851

234.6

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

Euphorbin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe