PubChemLite - Diaulusterol b (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4=C[C@@H]([C@@H](C[C@]34C)O)O)C

InChI

InChI=1S/C27H42O4/c1-16(7-6-11-25(2,3)31)18-8-9-19-17-13-22(28)21-14-23(29)24(30)15-27(21,5)20(17)10-12-26(18,19)4/h13-14,16,18-20,23-24,29-31H,6-12,15H2,1-5H3/t16-,18-,19+,20+,23+,24-,26-,27-/m1/s1

InChIKey

NKTPHQGGTBBIOB-LDEZCDJPSA-N

Compound name

(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-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]+	431.31560	210.4
[M+Na]+	453.29754	213.8
[M-H]-	429.30104	210.3
[M+NH4]+	448.34214	227.2
[M+K]+	469.27148	207.9
[M+H-H2O]+	413.30558	206.0
[M+HCOO]-	475.30652	213.1
[M+CH3COO]-	489.32217	228.5
[M+Na-2H]-	451.28299	207.6
[M]+	430.30777	206.5
[M]-	430.30887	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.31560

210.4

[M+Na]+

453.29754

213.8

[M-H]-

429.30104

210.3

[M+NH4]+

448.34214

227.2

[M+K]+

469.27148

207.9

[M+H-H2O]+

413.30558

206.0

[M+HCOO]-

475.30652

213.1

[M+CH3COO]-

489.32217

228.5

[M+Na-2H]-

451.28299

207.6

[M]+

430.30777

206.5

[M]-

430.30887

206.5

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

Diaulusterol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe