70522-55-3 (C21H24O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)C=O)O)CCC4=CC(=O)C=C[C@]34C

InChI

InChI=1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-15,18,26H,3-4,6,8,10H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

InChIKey

ZJGKMJHMOAPNRY-ZPOLXVRWSA-N

Compound name

2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde

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]+	357.169656	181.9
[M+Na]+	379.151598	189.7
[M-H]-	355.155104	185.8
[M+NH4]+	374.196203	204.6
[M+K]+	395.125538	184.4
[M+H-H2O]+	339.159640	176.7
[M+HCOO]-	401.160581	192.3
[M+CH3COO]-	415.176231	213.5
[M+Na-2H]-	377.137046	183.7
[M]+	356.16183142	179.5
[M]-	356.16292858	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.169656

181.9

[M+Na]+

379.151598

189.7

[M-H]-

355.155104

185.8

[M+NH4]+

374.196203

204.6

[M+K]+

395.125538

184.4

[M+H-H2O]+

339.159640

176.7

[M+HCOO]-

401.160581

192.3

[M+CH3COO]-

415.176231

213.5

[M+Na-2H]-

377.137046

183.7

[M]+

356.16183142

179.5

[M]-

356.16292858

179.5

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

70522-55-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe