PubChemLite - Chembl185270 (C29H34O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C(C)C)(C)C

InChI

InChI=1S/C29H34O9/c1-14(2)23(31)36-22-21(35-25(33)29-12-11-28(8,24(32)38-29)27(29,6)7)19-18(37-26(22,4)5)10-9-16-17(30)13-15(3)34-20(16)19/h9-10,13-14,21-22H,11-12H2,1-8H3/t21-,22-,28?,29?/m1/s1

InChIKey

ZRQAULHFZIFPNV-RGHCOQMCSA-N

Compound name

[(9R,10R)-2,8,8-trimethyl-9-(2-methylpropanoyloxy)-4-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-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]+	527.22758	212.4
[M+Na]+	549.20952	221.7
[M-H]-	525.21302	222.1
[M+NH4]+	544.25412	229.2
[M+K]+	565.18346	223.3
[M+H-H2O]+	509.21756	209.6
[M+HCOO]-	571.21850	220.2
[M+CH3COO]-	585.23415	250.0
[M+Na-2H]-	547.19497	213.7
[M]+	526.21975	224.2
[M]-	526.22085	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.22758

212.4

[M+Na]+

549.20952

221.7

[M-H]-

525.21302

222.1

[M+NH4]+

544.25412

229.2

[M+K]+

565.18346

223.3

[M+H-H2O]+

509.21756

209.6

[M+HCOO]-

571.21850

220.2

[M+CH3COO]-

585.23415

250.0

[M+Na-2H]-

547.19497

213.7

[M]+

526.21975

224.2

[M]-

526.22085

224.2

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

Chembl185270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe