PubChemLite - Kudzusaponin sa1 (C42H68O15)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C

InChI

InChI=1S/C42H68O15/c1-37(2)16-20-19-8-9-23-39(4)12-11-24(40(5,18-44)22(39)10-13-42(23,7)41(19,6)15-14-38(20,3)33(51)32(37)50)55-36-31(28(48)27(47)30(56-36)34(52)53)57-35-29(49)26(46)25(45)21(17-43)54-35/h8,20-33,35-36,43-51H,9-18H2,1-7H3,(H,52,53)

InChIKey

TWUOPSPDYDPTLF-UHFFFAOYSA-N

Compound name

6-[[9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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]+	813.46308	281.6
[M+Na]+	835.44502	284.2
[M-H]-	811.44852	276.3
[M+NH4]+	830.48962	281.5
[M+K]+	851.41896	273.9
[M+H-H2O]+	795.45306	273.2
[M+HCOO]-	857.45400	282.6
[M+CH3COO]-	871.46965	285.6
[M+Na-2H]-	833.43047	305.0
[M]+	812.45525	284.4
[M]-	812.45635	284.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.46308

281.6

[M+Na]+

835.44502

284.2

[M-H]-

811.44852

276.3

[M+NH4]+

830.48962

281.5

[M+K]+

851.41896

273.9

[M+H-H2O]+

795.45306

273.2

[M+HCOO]-

857.45400

282.6

[M+CH3COO]-

871.46965

285.6

[M+Na-2H]-

833.43047

305.0

[M]+

812.45525

284.4

[M]-

812.45635

284.4

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

Kudzusaponin sa1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe