PubChemLite - Theonellasterol f (C30H50O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC[C@@H](C)[C@H]1C[C@H](C2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C(=C)[C@@H]4C[C@H]3O)O)C)O)C(C)C

InChI

InChI=1S/C30H50O3/c1-8-20(17(2)3)10-9-18(4)22-15-26(33)28-27-21(11-13-30(22,28)7)29(6)14-12-24(31)19(5)23(29)16-25(27)32/h17-18,20-26,31-33H,5,8-16H2,1-4,6-7H3/t18-,20+,21+,22-,23+,24+,25-,26-,29-,30-/m1/s1

InChIKey

SZQFDIHSCUXAIC-GPENWISCSA-N

Compound name

(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol

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]+	459.38328	219.9
[M+Na]+	481.36522	221.1
[M-H]-	457.36872	218.8
[M+NH4]+	476.40982	235.6
[M+K]+	497.33916	214.5
[M+H-H2O]+	441.37326	215.5
[M+HCOO]-	503.37420	219.3
[M+CH3COO]-	517.38985	238.1
[M+Na-2H]-	479.35067	210.1
[M]+	458.37545	213.4
[M]-	458.37655	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

219.9

[M+Na]+

481.36522

221.1

[M-H]-

457.36872

218.8

[M+NH4]+

476.40982

235.6

[M+K]+

497.33916

214.5

[M+H-H2O]+

441.37326

215.5

[M+HCOO]-

503.37420

219.3

[M+CH3COO]-

517.38985

238.1

[M+Na-2H]-

479.35067

210.1

[M]+

458.37545

213.4

[M]-

458.37655

213.4

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

Theonellasterol f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe