PubChemLite - Chembl2331728 (C30H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H42O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,22H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19-,22+,28+,29+,30-/m1/s1

InChIKey

YKBGDHRTEYNXDH-PJIGFUFZSA-N

Compound name

(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

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]+	483.31050	211.9
[M+Na]+	505.29244	217.2
[M-H]-	481.29594	214.1
[M+NH4]+	500.33704	231.5
[M+K]+	521.26638	211.7
[M+H-H2O]+	465.30048	208.2
[M+HCOO]-	527.30142	215.5
[M+CH3COO]-	541.31707	242.7
[M+Na-2H]-	503.27789	207.4
[M]+	482.30267	210.4
[M]-	482.30377	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.31050

211.9

[M+Na]+

505.29244

217.2

[M-H]-

481.29594

214.1

[M+NH4]+

500.33704

231.5

[M+K]+

521.26638

211.7

[M+H-H2O]+

465.30048

208.2

[M+HCOO]-

527.30142

215.5

[M+CH3COO]-

541.31707

242.7

[M+Na-2H]-

503.27789

207.4

[M]+

482.30267

210.4

[M]-

482.30377

210.4

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

Chembl2331728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe