CID 131753016

Lablab saponin i

Structural Information

Molecular Formula
C54H82O22
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(=O)C(=C(O9)C)O)(C)C)C=O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60)24(2)70-46/h9,22,24,26,28-33,35-44,46-48,55-56,59-66H,10-21H2,1-8H3,(H,67,68)
InChIKey
HTYROAGMQCIQGD-UHFFFAOYSA-N
Compound name
6-[[8a-formyl-4-(hydroxymethyl)-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1082.5298 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.5371 327.9
[M+Na]+ 1105.5190 329.8
[M-H]- 1081.5225 324.3
[M+NH4]+ 1100.5636 328.1
[M+K]+ 1121.4930 319.7
[M+H-H2O]+ 1065.5271 324.8
[M+HCOO]- 1127.5280 328.2
[M+CH3COO]- 1141.5437 330.0
[M+Na-2H]- 1103.5045 353.9
[M]+ 1082.5293 331.8
[M]- 1082.5303 331.8
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

patents stripe