PubChemLite - 7,8-dihydroxycalonectrin (C19H26O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2[C@]([C@@H]([C@@H]1O)O)([C@]3(C[C@H](C(C34CO4)O2)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14-,15-,16?,17-,18-,19?/m1/s1

InChIKey

JSKXQQKSUOVSKS-PPYRBSBRSA-N

Compound name

[(1R,2R,3S,4R,10R)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

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]+	383.17006	183.0
[M+Na]+	405.15200	191.7
[M-H]-	381.15550	188.5
[M+NH4]+	400.19660	196.5
[M+K]+	421.12594	192.5
[M+H-H2O]+	365.16004	181.1
[M+HCOO]-	427.16098	189.8
[M+CH3COO]-	441.17663	217.5
[M+Na-2H]-	403.13745	186.7
[M]+	382.16223	192.0
[M]-	382.16333	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.17006

183.0

[M+Na]+

405.15200

191.7

[M-H]-

381.15550

188.5

[M+NH4]+

400.19660

196.5

[M+K]+

421.12594

192.5

[M+H-H2O]+

365.16004

181.1

[M+HCOO]-

427.16098

189.8

[M+CH3COO]-

441.17663

217.5

[M+Na-2H]-

403.13745

186.7

[M]+

382.16223

192.0

[M]-

382.16333

192.0

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

7,8-dihydroxycalonectrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe