16alpha,17-epoxypregna-4,9(11)-diene-3,20-dione (C21H26O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]12C(O1)C[C@@H]3[C@@]2(CC=C4[C@H]3CCC5=CC(=O)CC[C@@]54C)C

InChI

InChI=1S/C21H26O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h7,10,15,17-18H,4-6,8-9,11H2,1-3H3/t15-,17+,18?,19+,20+,21-/m1/s1

InChIKey

IPXGZQHGJWTQTD-DFBUTHPASA-N

Compound name

(1S,2S,6S,7S,11S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dien-14-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]+	327.195476	180.0
[M+Na]+	349.177418	189.4
[M-H]-	325.180924	186.9
[M+NH4]+	344.222023	199.0
[M+K]+	365.151358	186.1
[M+H-H2O]+	309.185460	174.4
[M+HCOO]-	371.186401	188.2
[M+CH3COO]-	385.202051	189.9
[M+Na-2H]-	347.162866	183.1
[M]+	326.18765142	181.7
[M]-	326.18874858	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.195476

180.0

[M+Na]+

349.177418

189.4

[M-H]-

325.180924

186.9

[M+NH4]+

344.222023

199.0

[M+K]+

365.151358

186.1

[M+H-H2O]+

309.185460

174.4

[M+HCOO]-

371.186401

188.2

[M+CH3COO]-

385.202051

189.9

[M+Na-2H]-

347.162866

183.1

[M]+

326.18765142

181.7

[M]-

326.18874858

181.7

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

16alpha,17-epoxypregna-4,9(11)-diene-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe