PubChemLite - Neoconvallatoxoloside (C35H54O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O

InChI

InChI=1S/C35H54O15/c1-16-24(39)27(42)29(50-30-28(43)26(41)25(40)22(13-36)49-30)31(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3

InChIKey

DGPZFZCNZRLKLF-UHFFFAOYSA-N

Compound name

3-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	715.35353	258.9
[M+Na]+	737.33547	260.2
[M-H]-	713.33897	254.3
[M+NH4]+	732.38007	259.0
[M+K]+	753.30941	263.3
[M+H-H2O]+	697.34351	250.9
[M+HCOO]-	759.34445	260.5
[M+CH3COO]-	773.36010	263.9
[M+Na-2H]-	735.32092	275.2
[M]+	714.34570	257.4
[M]-	714.34680	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.35353

258.9

[M+Na]+

737.33547

260.2

[M-H]-

713.33897

254.3

[M+NH4]+

732.38007

259.0

[M+K]+

753.30941

263.3

[M+H-H2O]+

697.34351

250.9

[M+HCOO]-

759.34445

260.5

[M+CH3COO]-

773.36010

263.9

[M+Na-2H]-

735.32092

275.2

[M]+

714.34570

257.4

[M]-

714.34680

257.4

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

Neoconvallatoxoloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe