PubChemLite - Mxb9nyh7dp (C27H29ClO6)

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)OC(=O)C6=CC=CO6)C)C

InChI

InChI=1S/C27H29ClO6/c1-15-11-19-18-7-6-16-12-17(29)8-9-24(16,2)27(18)22(33-27)13-25(19,3)26(15,21(30)14-28)34-23(31)20-5-4-10-32-20/h4-5,8-10,12,15,18-19,22H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,22+,24+,25+,26+,27-/m1/s1

InChIKey

PGAGVJAYRDPYKY-QVWMRSGNSA-N

Compound name

[(1S,2S,10S,11S,13R,14R,15S,17S)-14-(2-chloroacetyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate

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]+	485.17253	206.3
[M+Na]+	507.15447	215.7
[M-H]-	483.15797	217.0
[M+NH4]+	502.19907	221.4
[M+K]+	523.12841	213.9
[M+H-H2O]+	467.16251	202.9
[M+HCOO]-	529.16345	209.0
[M+CH3COO]-	543.17910	215.0
[M+Na-2H]-	505.13992	206.6
[M]+	484.16470	215.2
[M]-	484.16580	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.17253

206.3

[M+Na]+

507.15447

215.7

[M-H]-

483.15797

217.0

[M+NH4]+

502.19907

221.4

[M+K]+

523.12841

213.9

[M+H-H2O]+

467.16251

202.9

[M+HCOO]-

529.16345

209.0

[M+CH3COO]-

543.17910

215.0

[M+Na-2H]-

505.13992

206.6

[M]+

484.16470

215.2

[M]-

484.16580

215.2

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

Mxb9nyh7dp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe