PubChemLite - Coroloside (C35H54O12)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3

InChIKey

BKLVUVLBSZAKIF-UHFFFAOYSA-N

Compound name

3-[14-hydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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]+	667.36878	257.6
[M+Na]+	689.35072	259.0
[M-H]-	665.35422	252.9
[M+NH4]+	684.39532	257.8
[M+K]+	705.32466	262.3
[M+H-H2O]+	649.35876	248.5
[M+HCOO]-	711.35970	259.2
[M+CH3COO]-	725.37535	262.8
[M+Na-2H]-	687.33617	273.4
[M]+	666.36095	257.6
[M]-	666.36205	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.36878

257.6

[M+Na]+

689.35072

259.0

[M-H]-

665.35422

252.9

[M+NH4]+

684.39532

257.8

[M+K]+

705.32466

262.3

[M+H-H2O]+

649.35876

248.5

[M+HCOO]-

711.35970

259.2

[M+CH3COO]-

725.37535

262.8

[M+Na-2H]-

687.33617

273.4

[M]+

666.36095

257.6

[M]-

666.36205

257.6

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

Coroloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe