PubChemLite - 749-72-4 (C23H32O7)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3C[C@H]2O)C=O)O)O)O)C5=CC(=O)OC5

InChI

InChI=1S/C23H32O7/c1-20-15(13-8-19(27)30-11-13)4-7-23(20,29)16-3-6-22(28)10-14(25)2-5-21(22,12-24)17(16)9-18(20)26/h8,12,14-18,25-26,28-29H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20-,21-,22-,23-/m0/s1

InChIKey

FMCCZSFBYFYVDN-XSGAPQDKSA-N

Compound name

(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3,5,12,14-tetrahydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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]+	421.22208	198.4
[M+Na]+	443.20402	204.1
[M-H]-	419.20752	201.6
[M+NH4]+	438.24862	218.5
[M+K]+	459.17796	199.2
[M+H-H2O]+	403.21206	194.8
[M+HCOO]-	465.21300	201.2
[M+CH3COO]-	479.22865	205.3
[M+Na-2H]-	441.18947	198.2
[M]+	420.21425	192.9
[M]-	420.21535	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.22208

198.4

[M+Na]+

443.20402

204.1

[M-H]-

419.20752

201.6

[M+NH4]+

438.24862

218.5

[M+K]+

459.17796

199.2

[M+H-H2O]+

403.21206

194.8

[M+HCOO]-

465.21300

201.2

[M+CH3COO]-

479.22865

205.3

[M+Na-2H]-

441.18947

198.2

[M]+

420.21425

192.9

[M]-

420.21535

192.9

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

749-72-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe