Musabalbisiane a (C23H28O12)

Structural Information

Molecular Formula

SMILES

C1C[C@@]2([C@@]3(C[C@H](O[C@H]3O)C4=COC=C4)[C@@H](C[C@H]([C@@]2([C@]([C@@H]1O)(CC(=O)O)C(=O)O)C=O)O)CO)C=O

InChI

InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1

InChIKey

OCCSGWHBAQZQOW-ZUKDTQBBSA-N

Compound name

(1S,2R,2'R,4aS,5R,5'S,6R,8R,8aR)-1-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2,2',8-trihydroxy-6-(hydroxymethyl)spiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-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]+	497.165356	204.7
[M+Na]+	519.147298	208.8
[M-H]-	495.150804	207.1
[M+NH4]+	514.191903	216.9
[M+K]+	535.121238	209.1
[M+H-H2O]+	479.155340	204.3
[M+HCOO]-	541.156281	207.6
[M+CH3COO]-	555.171931	227.2
[M+Na-2H]-	517.132746	205.7
[M]+	496.15753142	205.3
[M]-	496.15862858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.165356

204.7

[M+Na]+

519.147298

208.8

[M-H]-

495.150804

207.1

[M+NH4]+

514.191903

216.9

[M+K]+

535.121238

209.1

[M+H-H2O]+

479.155340

204.3

[M+HCOO]-

541.156281

207.6

[M+CH3COO]-

555.171931

227.2

[M+Na-2H]-

517.132746

205.7

[M]+

496.15753142

205.3

[M]-

496.15862858

205.3

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

Musabalbisiane a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe