PubChemLite - Dichloro-formyl-(hexoxymethyl)-isopropyl-methyl-[?]carboxylic acid (C27H38Cl2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCOCC12CC34[C@@H](CC[C@@]3(C4(Cl)Cl)C)C5([C@]1(C(=CC2C5)C(C)C)C(=O)O)C=O

InChI

InChI=1S/C27H38Cl2O4/c1-5-6-7-8-11-33-16-24-14-25-20(9-10-22(25,4)27(25,28)29)23(15-30)13-18(24)12-19(17(2)3)26(23,24)21(31)32/h12,15,17-18,20H,5-11,13-14,16H2,1-4H3,(H,31,32)/t18?,20-,22-,23?,24?,25?,26-/m0/s1

InChIKey

IOLMUMVDSOPFIW-BHNMHQLESA-N

Compound name

(4R,10S,13S)-14,14-dichloro-9-formyl-3-(hexoxymethyl)-13-methyl-5-propan-2-ylpentacyclo[8.4.0.01,13.03,7.04,9]tetradec-5-ene-4-carboxylic acid

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]+	497.22200	209.6
[M+Na]+	519.20394	219.2
[M-H]-	495.20744	213.3
[M+NH4]+	514.24854	231.8
[M+K]+	535.17788	211.5
[M+H-H2O]+	479.21198	210.8
[M+HCOO]-	541.21292	208.7
[M+CH3COO]-	555.22857	237.4
[M+Na-2H]-	517.18939	208.9
[M]+	496.21417	221.6
[M]-	496.21527	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22200

209.6

[M+Na]+

519.20394

219.2

[M-H]-

495.20744

213.3

[M+NH4]+

514.24854

231.8

[M+K]+

535.17788

211.5

[M+H-H2O]+

479.21198

210.8

[M+HCOO]-

541.21292

208.7

[M+CH3COO]-

555.22857

237.4

[M+Na-2H]-

517.18939

208.9

[M]+

496.21417

221.6

[M]-

496.21527

221.6

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

Dichloro-formyl-(hexoxymethyl)-isopropyl-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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