PubChemLite - 83881-08-7 (C22H27ClO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CCl)O)C)C

InChI

InChI=1S/C22H27ClO4/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,26H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1

InChIKey

QPODUJJKFOJKOZ-QDBZYVRYSA-N

Compound name

(1S,2S,10S,11S,13R,14R,15S,17S)-14-(2-chloroacetyl)-14-hydroxy-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]+	391.16708	188.7
[M+Na]+	413.14902	199.0
[M-H]-	389.15252	195.0
[M+NH4]+	408.19362	207.1
[M+K]+	429.12296	195.2
[M+H-H2O]+	373.15706	185.1
[M+HCOO]-	435.15800	191.1
[M+CH3COO]-	449.17365	197.9
[M+Na-2H]-	411.13447	191.5
[M]+	390.15925	193.8
[M]-	390.16035	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.16708

188.7

[M+Na]+

413.14902

199.0

[M-H]-

389.15252

195.0

[M+NH4]+

408.19362

207.1

[M+K]+

429.12296

195.2

[M+H-H2O]+

373.15706

185.1

[M+HCOO]-

435.15800

191.1

[M+CH3COO]-

449.17365

197.9

[M+Na-2H]-

411.13447

191.5

[M]+

390.15925

193.8

[M]-

390.16035

193.8

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

83881-08-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe