PubChemLite - Chembl5411382 (C28H40O4)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2=CC(=O)C4=CC(=O)CC[C@@]43C)O)C)O

InChI

InChI=1S/C28H40O4/c1-17(2)18(3)7-8-19(4)21-10-12-27(31)24-16-23(30)22-15-20(29)9-11-25(22,5)28(24,32)14-13-26(21,27)6/h7-8,15-19,21,31-32H,9-14H2,1-6H3/b8-7+/t18-,19+,21+,25-,26+,27+,28+/m0/s1

InChIKey

PPPHAARYIMWGSU-VWLVVCIOSA-N

Compound name

(9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,14-dihydroxy-10,13-dimethyl-2,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

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]+	441.29994	208.7
[M+Na]+	463.28188	213.5
[M-H]-	439.28538	210.0
[M+NH4]+	458.32648	229.2
[M+K]+	479.25582	207.6
[M+H-H2O]+	423.28992	204.2
[M+HCOO]-	485.29086	212.6
[M+CH3COO]-	499.30651	230.9
[M+Na-2H]-	461.26733	205.5
[M]+	440.29211	205.3
[M]-	440.29321	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.29994

208.7

[M+Na]+

463.28188

213.5

[M-H]-

439.28538

210.0

[M+NH4]+

458.32648

229.2

[M+K]+

479.25582

207.6

[M+H-H2O]+

423.28992

204.2

[M+HCOO]-

485.29086

212.6

[M+CH3COO]-

499.30651

230.9

[M+Na-2H]-

461.26733

205.5

[M]+

440.29211

205.3

[M]-

440.29321

205.3

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

Chembl5411382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe