PubChemLite - 1,4-phenanthrenedione, 2-[1-(acetyloxy)ethyl]-4b,5,6,7,8,8a,9,10-octahydro-3,10-dihydroxy-4b,8,8-trimethyl-, (4bs,8as,10r)- (C21H28O6)

Structural Information

Molecular Formula

SMILES

CC(C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O)OC(=O)C

InChI

InChI=1S/C21H28O6/c1-10(27-11(2)22)14-17(24)15-12(23)9-13-20(3,4)7-6-8-21(13,5)16(15)19(26)18(14)25/h10,12-13,23-24H,6-9H2,1-5H3/t10?,12-,13+,21+/m1/s1

InChIKey

XXLSAUHGAFIPFS-IRKRLPQMSA-N

Compound name

1-[(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate

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]+	377.19588	183.9
[M+Na]+	399.17782	190.9
[M-H]-	375.18132	185.9
[M+NH4]+	394.22242	201.1
[M+K]+	415.15176	188.3
[M+H-H2O]+	359.18586	179.4
[M+HCOO]-	421.18680	192.8
[M+CH3COO]-	435.20245	219.5
[M+Na-2H]-	397.16327	183.1
[M]+	376.18805	183.8
[M]-	376.18915	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.19588

183.9

[M+Na]+

399.17782

190.9

[M-H]-

375.18132

185.9

[M+NH4]+

394.22242

201.1

[M+K]+

415.15176

188.3

[M+H-H2O]+

359.18586

179.4

[M+HCOO]-

421.18680

192.8

[M+CH3COO]-

435.20245

219.5

[M+Na-2H]-

397.16327

183.1

[M]+

376.18805

183.8

[M]-

376.18915

183.8

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

1,4-phenanthrenedione, 2-[1-(acetyloxy)ethyl]-4b,5,6,7,8,8a,9,10-octahydro-3,10-dihydroxy-4b,8,8-trimethyl-, (4bs,8as,10r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe