PubChemLite - (10r,13r,14s,17r)-17-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-14-hydroxy-10,13-dimethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,6-dione (C28H38O3)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC(=O)C4=CC(=O)CC[C@]34C)C)O

InChI

InChI=1S/C28H38O3/c1-17(2)18(3)7-8-19(4)21-11-14-28(31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,10,15-19,21,31H,9,11-14H2,1-6H3/b8-7+/t18-,19+,21+,26+,27+,28+/m0/s1

InChIKey

JABICPUHELULCU-OCOXMEBRSA-N

Compound name

(10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-14-hydroxy-10,13-dimethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,6-dione

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]+	423.28938	206.2
[M+Na]+	445.27132	211.2
[M-H]-	421.27482	209.0
[M+NH4]+	440.31592	226.3
[M+K]+	461.24526	204.9
[M+H-H2O]+	405.27936	200.5
[M+HCOO]-	467.28030	212.9
[M+CH3COO]-	481.29595	230.8
[M+Na-2H]-	443.25677	202.3
[M]+	422.28155	203.6
[M]-	422.28265	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.28938

206.2

[M+Na]+

445.27132

211.2

[M-H]-

421.27482

209.0

[M+NH4]+

440.31592

226.3

[M+K]+

461.24526

204.9

[M+H-H2O]+

405.27936

200.5

[M+HCOO]-

467.28030

212.9

[M+CH3COO]-

481.29595

230.8

[M+Na-2H]-

443.25677

202.3

[M]+

422.28155

203.6

[M]-

422.28265

203.6

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

(10r,13r,14s,17r)-17-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-14-hydroxy-10,13-dimethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe