Soyasapogenol b 3-o-[a-l-rhamnosyl-(1->2)-[b-d-glucosyl-(1->3)]-b-d-galactosyl-(1->2)-b-d-glucuronide] 22-o-[b-d-glucosyl-(1->2)-a-l-arabinoside] (C65H106O32)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O

InChI

InChI=1S/C65H106O32/c1-24-35(71)40(76)45(81)54(87-24)97-52-48(93-55-46(82)41(77)37(73)28(19-66)88-55)39(75)30(21-68)90-59(52)96-51-44(80)43(79)49(53(84)85)94-58(51)91-33-12-13-62(5)31(63(33,6)23-69)11-14-65(8)32(62)10-9-25-26-17-60(2,3)18-34(61(26,4)15-16-64(25,65)7)92-57-50(36(72)27(70)22-86-57)95-56-47(83)42(78)38(74)29(20-67)89-56/h9,24,26-52,54-59,66-83H,10-23H2,1-8H3,(H,84,85)

InChIKey

CVBNNQMCORDBAG-UHFFFAOYSA-N

Compound name

6-[[9-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyoxane-2-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1399.673976	368.6
[M+Na]+	1421.655918	372.8
[M-H]-	1397.659424	367.9
[M+NH4]+	1416.700523	370.1
[M+K]+	1437.629858	363.9
[M+H-H2O]+	1381.663960	372.3
[M+HCOO]-	1443.664901	369.0
[M+CH3COO]-	1457.680551	369.4
[M+Na-2H]-	1419.641366	397.5
[M]+	1398.66615142	369.6
[M]-	1398.66724858	369.6

Soyasapogenol b 3-o-[a-l-rhamnosyl-(1->2)-[b-d-glucosyl-(1->3)]-b-d-galactosyl-(1->2)-b-d-glucuronide] 22-o-[b-d-glucosyl-(1->2)-a-l-arabinoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe