PubChemLite - 5alpha-hydroxytriptolide (C20H24O7)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@]5(C[C@H]7[C@]4([C@@H]2O)O7)O)COC6=O)C

InChI

InChI=1S/C20H24O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,15,22-23H,4-7H2,1-3H3/t11-,12-,13-,15+,16-,17+,18-,19+,20+/m0/s1

InChIKey

OKRSVUYYCJPECG-LFGMFVMYSA-N

Compound name

(1S,2S,4S,5S,7R,8R,9S,11S,13R)-8,13-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	184.3
[M+Na]+	399.14142	188.2
[M-H]-	375.14492	189.9
[M+NH4]+	394.18602	186.8
[M+K]+	415.11536	197.1
[M+H-H2O]+	359.14946	182.9
[M+HCOO]-	421.15040	177.1
[M+CH3COO]-	435.16605	187.9
[M+Na-2H]-	397.12687	186.1
[M]+	376.15165	194.0
[M]-	376.15275	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.15948

184.3

[M+Na]+

399.14142

188.2

[M-H]-

375.14492

189.9

[M+NH4]+

394.18602

186.8

[M+K]+

415.11536

197.1

[M+H-H2O]+

359.14946

182.9

[M+HCOO]-

421.15040

177.1

[M+CH3COO]-

435.16605

187.9

[M+Na-2H]-

397.12687

186.1

[M]+

376.15165

194.0

[M]-

376.15275

194.0

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

5alpha-hydroxytriptolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe