PubChemLite - Tripdiolide (C20H24O7)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)O)C

InChI

InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1

InChIKey

PUJWFVBVNFXCHZ-SQEQANQOSA-N

Compound name

(1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

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]+	377.15948	133.7
[M+Na]+	399.14142	145.3
[M+NH4]+	394.18602	144.7
[M+K]+	415.11536	144.8
[M-H]-	375.14492	153.2
[M+Na-2H]-	397.12687	143.8
[M]+	376.15165	143.9
[M]-	376.15275	143.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.15948

133.7

[M+Na]+

399.14142

145.3

[M+NH4]+

394.18602

144.7

[M+K]+

415.11536

144.8

[M-H]-

375.14492

153.2

[M+Na-2H]-

397.12687

143.8

[M]+

376.15165

143.9

[M]-

376.15275

143.9

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

Tripdiolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe