PubChemLite - Theonellasterol c (C30H48O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4=C)O)C)C)C(C)C

InChI

InChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21+,23+,25-,26+,28-,29+,30-/m1/s1

InChIKey

SRPXWUUCXMMCIM-OURBDJLXSA-N

Compound name

(3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-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]+	441.37270	215.8
[M+Na]+	463.35464	217.3
[M-H]-	439.35814	217.1
[M+NH4]+	458.39924	233.2
[M+K]+	479.32858	210.5
[M+H-H2O]+	423.36268	210.0
[M+HCOO]-	485.36362	218.3
[M+CH3COO]-	499.37927	238.2
[M+Na-2H]-	461.34009	206.7
[M]+	440.36487	209.9
[M]-	440.36597	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

215.8

[M+Na]+

463.35464

217.3

[M-H]-

439.35814

217.1

[M+NH4]+

458.39924

233.2

[M+K]+

479.32858

210.5

[M+H-H2O]+

423.36268

210.0

[M+HCOO]-

485.36362

218.3

[M+CH3COO]-

499.37927

238.2

[M+Na-2H]-

461.34009

206.7

[M]+

440.36487

209.9

[M]-

440.36597

209.9

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

Theonellasterol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe