Ns00116764 (C24H32O8)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)O)O)O)O

InChI

InChI=1S/C24H32O8/c1-24-8-7-12-13(15(24)5-6-18(24)25)4-3-11-9-17(16(30-2)10-14(11)12)31-23-21(28)19(26)20(27)22(29)32-23/h9-10,12-13,15,19-23,26-29H,3-8H2,1-2H3/t12-,13+,15-,19-,20-,21+,22-,23+,24-/m0/s1

InChIKey

CLTGLDLWQUZPJU-OOJOVCNMSA-N

Compound name

(8R,9S,13S,14S)-2-methoxy-13-methyl-3-[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-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]+	449.216996	203.3
[M+Na]+	471.198938	207.4
[M-H]-	447.202444	206.7
[M+NH4]+	466.243543	215.0
[M+K]+	487.172878	204.6
[M+H-H2O]+	431.206980	197.2
[M+HCOO]-	493.207921	206.2
[M+CH3COO]-	507.223571	228.3
[M+Na-2H]-	469.184386	200.5
[M]+	448.20917142	200.1
[M]-	448.21026858	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.216996

203.3

[M+Na]+

471.198938

207.4

[M-H]-

447.202444

206.7

[M+NH4]+

466.243543

215.0

[M+K]+

487.172878

204.6

[M+H-H2O]+

431.206980

197.2

[M+HCOO]-

493.207921

206.2

[M+CH3COO]-

507.223571

228.3

[M+Na-2H]-

469.184386

200.5

[M]+

448.20917142

200.1

[M]-

448.21026858

200.1

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

Ns00116764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe