PubChemLite - Calonectrin (C19H26O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-14(24-13(3)21)8-17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15?,16?,17-,18-,19?/m1/s1

InChIKey

IGDIDZAQDRAJRB-GRGGRPSZSA-N

Compound name

[(1R,2R,10R)-10-acetyloxy-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]+	351.18022	180.4
[M+Na]+	373.16216	188.7
[M-H]-	349.16566	188.0
[M+NH4]+	368.20676	196.1
[M+K]+	389.13610	190.0
[M+H-H2O]+	333.17020	176.8
[M+HCOO]-	395.17114	190.1
[M+CH3COO]-	409.18679	214.5
[M+Na-2H]-	371.14761	184.6
[M]+	350.17239	188.6
[M]-	350.17349	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.18022

180.4

[M+Na]+

373.16216

188.7

[M-H]-

349.16566

188.0

[M+NH4]+

368.20676

196.1

[M+K]+

389.13610

190.0

[M+H-H2O]+

333.17020

176.8

[M+HCOO]-

395.17114

190.1

[M+CH3COO]-

409.18679

214.5

[M+Na-2H]-

371.14761

184.6

[M]+

350.17239

188.6

[M]-

350.17349

188.6

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

Calonectrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe