CID 73804847

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

Molecular Formula
C65H106O32
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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1398.6667 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1399.6740 368.6
[M+Na]+ 1421.6559 372.8
[M-H]- 1397.6594 367.9
[M+NH4]+ 1416.7005 370.1
[M+K]+ 1437.6299 363.9
[M+H-H2O]+ 1381.6640 372.3
[M+HCOO]- 1443.6649 369.0
[M+CH3COO]- 1457.6806 369.4
[M+Na-2H]- 1419.6414 397.5
[M]+ 1398.6662 369.6
[M]- 1398.6672 369.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.