PubChemLite - Oleoyl-estrone (C36H54O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C

InChI

InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1

InChIKey

IMIPDPVHGGHVNH-YWVHRCQQSA-N

Compound name

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

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]+	535.41458	245.2
[M+Na]+	557.39652	244.1
[M-H]-	533.40002	246.4
[M+NH4]+	552.44112	256.8
[M+K]+	573.37046	235.3
[M+H-H2O]+	517.40456	235.6
[M+HCOO]-	579.40550	252.6
[M+CH3COO]-	593.42115	253.0
[M+Na-2H]-	555.38197	237.2
[M]+	534.40675	246.3
[M]-	534.40785	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.41458

245.2

[M+Na]+

557.39652

244.1

[M-H]-

533.40002

246.4

[M+NH4]+

552.44112

256.8

[M+K]+

573.37046

235.3

[M+H-H2O]+

517.40456

235.6

[M+HCOO]-

579.40550

252.6

[M+CH3COO]-

593.42115

253.0

[M+Na-2H]-

555.38197

237.2

[M]+

534.40675

246.3

[M]-

534.40785

246.3

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

Oleoyl-estrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe