PubChemLite - Cyclopassifloside ii (C37H62O11)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)(CO)O

InChI

InChI=1S/C37H62O11/c1-19(2)36(46,18-39)12-9-20(3)21-10-11-33(5)23-7-8-24-34(6,31(45)48-30-29(44)28(43)27(42)22(16-38)47-30)25(40)15-26(41)37(24)17-35(23,37)14-13-32(21,33)4/h19-30,38-44,46H,7-18H2,1-6H3

InChIKey

ZNQCKSPNGMMRRF-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-15-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

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]+	683.43648	251.5
[M+Na]+	705.41842	249.6
[M+NH4]+	700.46302	250.1
[M+K]+	721.39236	253.6
[M-H]-	681.42192	244.0
[M+Na-2H]-	703.40387	261.0
[M]+	682.42865	248.5
[M]-	682.42975	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.43648

251.5

[M+Na]+

705.41842

249.6

[M+NH4]+

700.46302

250.1

[M+K]+

721.39236

253.6

[M-H]-

681.42192

244.0

[M+Na-2H]-

703.40387

261.0

[M]+

682.42865

248.5

[M]-

682.42975

248.5

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

Cyclopassifloside ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe