PubChemLite - Kudzusaponin sa2 (C47H76O19)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)O)O)C)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C

InChI

InChI=1S/C47H76O19/c1-42(2)16-21-20-8-9-25-44(4)12-11-26(63-41-35(31(55)30(54)34(64-41)38(59)60)65-40-33(57)29(53)28(52)23(17-48)62-40)45(5,19-49)24(44)10-13-47(25,7)46(20,6)15-14-43(21,3)37(36(42)58)66-39-32(56)27(51)22(50)18-61-39/h8,21-37,39-41,48-58H,9-19H2,1-7H3,(H,59,60)

InChIKey

SIODGEACWMQOFA-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-6-[[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-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]+	945.50538	305.5
[M+Na]+	967.48732	307.3
[M-H]-	943.49082	300.4
[M+NH4]+	962.53192	305.2
[M+K]+	983.46126	298.3
[M+H-H2O]+	927.49536	299.9
[M+HCOO]-	989.49630	305.8
[M+CH3COO]-	1003.5120	308.2
[M+Na-2H]-	965.47277	330.2
[M]+	944.49755	307.4
[M]-	944.49865	307.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

945.50538

305.5

[M+Na]+

967.48732

307.3

[M-H]-

943.49082

300.4

[M+NH4]+

962.53192

305.2

[M+K]+

983.46126

298.3

[M+H-H2O]+

927.49536

299.9

[M+HCOO]-

989.49630

305.8

[M+CH3COO]-

1003.5120

308.2

[M+Na-2H]-

965.47277

330.2

[M]+

944.49755

307.4

[M]-

944.49865

307.4

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

Kudzusaponin sa2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe