PubChemLite - Chembl4849730 (C23H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)O)O

InChI

InChI=1S/C23H32O6/c1-20-8-5-18-17(6-9-21(26)12-15(24)4-10-23(18,21)28)22(20,27)11-7-16(20)14-2-3-19(25)29-13-14/h2-3,13,15-18,24,26-28H,4-12H2,1H3/t15-,16+,17+,18-,20+,21-,22-,23-/m0/s1

InChIKey

YXIGJQVDQNPITF-DTDQOJBWSA-N

Compound name

5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-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]+	405.22716	196.4
[M+Na]+	427.20910	202.4
[M-H]-	403.21260	199.7
[M+NH4]+	422.25370	215.4
[M+K]+	443.18304	197.7
[M+H-H2O]+	387.21714	189.7
[M+HCOO]-	449.21808	199.6
[M+CH3COO]-	463.23373	203.3
[M+Na-2H]-	425.19455	199.0
[M]+	404.21933	190.1
[M]-	404.22043	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22716

196.4

[M+Na]+

427.20910

202.4

[M-H]-

403.21260

199.7

[M+NH4]+

422.25370

215.4

[M+K]+

443.18304

197.7

[M+H-H2O]+

387.21714

189.7

[M+HCOO]-

449.21808

199.6

[M+CH3COO]-

463.23373

203.3

[M+Na-2H]-

425.19455

199.0

[M]+

404.21933

190.1

[M]-

404.22043

190.1

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

Chembl4849730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe