23961-95-7 (C22H27FO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C)F

InChI

InChI=1S/C22H27FO5/c1-11-6-13-14-8-16(23)15-7-12(25)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,27)17(26)10-24/h4-5,7,11,13-14,16,18,24,27H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19+,20+,21+,22-/m1/s1

InChIKey

NMNNKCZINHXRCS-LWQOSQCCSA-N

Compound name

(1S,2S,8S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-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]+	391.191546	188.0
[M+Na]+	413.173488	198.2
[M-H]-	389.176994	192.1
[M+NH4]+	408.218093	205.1
[M+K]+	429.147428	195.0
[M+H-H2O]+	373.181530	183.8
[M+HCOO]-	435.182471	192.0
[M+CH3COO]-	449.198121	196.7
[M+Na-2H]-	411.158936	190.6
[M]+	390.18372142	190.7
[M]-	390.18481858	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.191546

188.0

[M+Na]+

413.173488

198.2

[M-H]-

389.176994

192.1

[M+NH4]+

408.218093

205.1

[M+K]+

429.147428

195.0

[M+H-H2O]+

373.181530

183.8

[M+HCOO]-

435.182471

192.0

[M+CH3COO]-

449.198121

196.7

[M+Na-2H]-

411.158936

190.6

[M]+

390.18372142

190.7

[M]-

390.18481858

190.7

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

23961-95-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe