PubChemLite - 7dg (C26H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C=C[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C

InChI

InChI=1S/C26H30O5/c1-22(2)16-6-11-24(4)17(23(16,3)10-8-18(22)27)7-12-25(5)19(15-9-13-29-14-15)30-21(28)20-26(24,25)31-20/h6,8-11,13-14,16-17,19-20H,7,12H2,1-5H3/t16-,17+,19-,20+,23-,24+,25-,26-/m0/s1

InChIKey

ZXHLDNILIVGKPC-WOERNGHISA-N

Compound name

(1R,2S,4S,7S,8S,11R,12R,17R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-13,18-diene-5,15-dione

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]+	423.21660	194.8
[M+Na]+	445.19854	209.2
[M+NH4]+	440.24314	210.7
[M+K]+	461.17248	197.2
[M-H]-	421.20204	210.6
[M+Na-2H]-	443.18399	204.2
[M]+	422.20877	203.7
[M]-	422.20987	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21660

194.8

[M+Na]+

445.19854

209.2

[M+NH4]+

440.24314

210.7

[M+K]+

461.17248

197.2

[M-H]-

421.20204

210.6

[M+Na-2H]-

443.18399

204.2

[M]+

422.20877

203.7

[M]-

422.20987

203.7

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

7dg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe