PubChemLite - Isochromophilone iia (C22H27ClO4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H](C2=CO1)CC(=O)C)(C)O)Cl

InChI

InChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9+/t13-,19+,22+/m0/s1

InChIKey

QEPMTPAOVMUVBT-VOQBEJNXSA-N

Compound name

(7R,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8H-isochromen-6-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	189.8
[M+Na]+	413.14902	197.3
[M-H]-	389.15252	193.2
[M+NH4]+	408.19362	204.0
[M+K]+	429.12296	192.4
[M+H-H2O]+	373.15706	185.4
[M+HCOO]-	435.15800	198.8
[M+CH3COO]-	449.17365	221.8
[M+Na-2H]-	411.13447	187.4
[M]+	390.15925	194.7
[M]-	390.16035	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.16708

189.8

[M+Na]+

413.14902

197.3

[M-H]-

389.15252

193.2

[M+NH4]+

408.19362

204.0

[M+K]+

429.12296

192.4

[M+H-H2O]+

373.15706

185.4

[M+HCOO]-

435.15800

198.8

[M+CH3COO]-

449.17365

221.8

[M+Na-2H]-

411.13447

187.4

[M]+

390.15925

194.7

[M]-

390.16035

194.7

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

Isochromophilone iia

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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