PubChemLite - Anordrin (C28H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38O4/c1-7-23(29)31-27(9-3)17-19-11-12-20-21(25(19,5)18-27)13-15-26(6)22(20)14-16-28(26,10-4)32-24(30)8-2/h3-4,19-22H,7-8,11-18H2,1-2,5-6H3/t19-,20+,21-,22-,25-,26-,27+,28-/m0/s1

InChIKey

NOECSYBNZHIVHW-LKADTRSGSA-N

Compound name

[(2R,3aS,3bS,5aS,6R,8aS,8bR,10aS)-2,6-diethynyl-3a,5a-dimethyl-2-propanoyloxy-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate

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]+	439.28428	207.1
[M+Na]+	461.26622	220.4
[M-H]-	437.26972	210.6
[M+NH4]+	456.31082	223.3
[M+K]+	477.24016	201.6
[M+H-H2O]+	421.27426	195.5
[M+HCOO]-	483.27520	207.7
[M+CH3COO]-	497.29085	239.3
[M+Na-2H]-	459.25167	202.6
[M]+	438.27645	199.0
[M]-	438.27755	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.28428

207.1

[M+Na]+

461.26622

220.4

[M-H]-

437.26972

210.6

[M+NH4]+

456.31082

223.3

[M+K]+

477.24016

201.6

[M+H-H2O]+

421.27426

195.5

[M+HCOO]-

483.27520

207.7

[M+CH3COO]-

497.29085

239.3

[M+Na-2H]-

459.25167

202.6

[M]+

438.27645

199.0

[M]-

438.27755

199.0

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

Anordrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe