PubChemLite - 7-nor-ergosterolide (C27H42O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2OC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-26(20,21)5)27(6)13-11-19(28)15-23(27)25(29)30-24/h16,18-21,23,28H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,23-,26-,27-/m1/s1

InChIKey

UPMCJHRCQLXGPP-GOZBUJHGSA-N

Compound name

(1R,3aR,5aS,7S,9aS,11aR)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-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]+	415.32068	206.6
[M+Na]+	437.30262	208.7
[M-H]-	413.30612	209.0
[M+NH4]+	432.34722	223.6
[M+K]+	453.27656	204.2
[M+H-H2O]+	397.31066	201.0
[M+HCOO]-	459.31160	209.6
[M+CH3COO]-	473.32725	230.7
[M+Na-2H]-	435.28807	200.6
[M]+	414.31285	201.6
[M]-	414.31395	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

206.6

[M+Na]+

437.30262

208.7

[M-H]-

413.30612

209.0

[M+NH4]+

432.34722

223.6

[M+K]+

453.27656

204.2

[M+H-H2O]+

397.31066

201.0

[M+HCOO]-

459.31160

209.6

[M+CH3COO]-

473.32725

230.7

[M+Na-2H]-

435.28807

200.6

[M]+

414.31285

201.6

[M]-

414.31395

201.6

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

7-nor-ergosterolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe