PubChemLite - 6078-59-7 (C27H38O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)C)C

InChI

InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21?,22?,23-,25+,26+,27+/m1/s1

InChIKey

PERJXZOIRVHGPJ-UDSAXXSYSA-N

Compound name

[(3S,5R,10S,12R,13S,14S,17R)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 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]+	475.26903	212.5
[M+Na]+	497.25097	215.8
[M-H]-	473.25447	218.5
[M+NH4]+	492.29557	230.2
[M+K]+	513.22491	213.1
[M+H-H2O]+	457.25901	208.1
[M+HCOO]-	519.25995	216.6
[M+CH3COO]-	533.27560	234.7
[M+Na-2H]-	495.23642	207.9
[M]+	474.26120	210.1
[M]-	474.26230	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.26903

212.5

[M+Na]+

497.25097

215.8

[M-H]-

473.25447

218.5

[M+NH4]+

492.29557

230.2

[M+K]+

513.22491

213.1

[M+H-H2O]+

457.25901

208.1

[M+HCOO]-

519.25995

216.6

[M+CH3COO]-

533.27560

234.7

[M+Na-2H]-

495.23642

207.9

[M]+

474.26120

210.1

[M]-

474.26230

210.1

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

6078-59-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe