PubChemLite - Estradiol monopalmitate (C34H54O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C

InChI

InChI=1S/C34H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(36)37-32-22-21-31-30-19-17-26-25-27(35)18-20-28(26)29(30)23-24-34(31,32)2/h18,20,25,29-32,35H,3-17,19,21-24H2,1-2H3/t29-,30-,31+,32+,34+/m1/s1

InChIKey

XQKLZLWOOGGXMV-KWXXMMNJSA-N

Compound name

[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate

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]+	511.41458	238.6
[M+Na]+	533.39652	237.4
[M-H]-	509.40002	238.8
[M+NH4]+	528.44112	250.6
[M+K]+	549.37046	229.4
[M+H-H2O]+	493.40456	229.6
[M+HCOO]-	555.40550	244.8
[M+CH3COO]-	569.42115	246.9
[M+Na-2H]-	531.38197	231.3
[M]+	510.40675	238.8
[M]-	510.40785	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.41458

238.6

[M+Na]+

533.39652

237.4

[M-H]-

509.40002

238.8

[M+NH4]+

528.44112

250.6

[M+K]+

549.37046

229.4

[M+H-H2O]+

493.40456

229.6

[M+HCOO]-

555.40550

244.8

[M+CH3COO]-

569.42115

246.9

[M+Na-2H]-

531.38197

231.3

[M]+

510.40675

238.8

[M]-

510.40785

238.8

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

Estradiol monopalmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe