PubChemLite - Nsc639445 (C28H36O6)

Structural Information

Molecular Formula

SMILES

CC1C(C2(C(=C(C(=O)O2)C)C)C3(CC4C(CC=C5C4(C(=O)C=CC5)C)C6C3(C1(CC6)O)C)O)O

InChI

InChI=1S/C28H36O6/c1-14-15(2)28(34-23(14)31)22(30)16(3)26(32)12-11-19-18-10-9-17-7-6-8-21(29)24(17,4)20(18)13-27(28,33)25(19,26)5/h6,8-9,16,18-20,22,30,32-33H,7,10-13H2,1-5H3

InChIKey

PUGVQJIZFAUFIH-UHFFFAOYSA-N

Compound name

2a,4,5a-trihydroxy-3,3',4',6b,12c-pentamethylspiro[1,2,3,4,6,6a,10,12,12a,12b-decahydrobenzo[j]aceanthrylene-5,5'-furan]-2',7-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]+	469.25848	208.0
[M+Na]+	491.24042	217.6
[M-H]-	467.24392	212.5
[M+NH4]+	486.28502	231.0
[M+K]+	507.21436	211.1
[M+H-H2O]+	451.24846	202.6
[M+HCOO]-	513.24940	209.6
[M+CH3COO]-	527.26505	215.5
[M+Na-2H]-	489.22587	208.0
[M]+	468.25065	207.1
[M]-	468.25175	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.25848

208.0

[M+Na]+

491.24042

217.6

[M-H]-

467.24392

212.5

[M+NH4]+

486.28502

231.0

[M+K]+

507.21436

211.1

[M+H-H2O]+

451.24846

202.6

[M+HCOO]-

513.24940

209.6

[M+CH3COO]-

527.26505

215.5

[M+Na-2H]-

489.22587

208.0

[M]+

468.25065

207.1

[M]-

468.25175

207.1

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

Nsc639445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe