CID 131751721

(3b,6a,12b,17a,20s)-dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 3-[glucosyl-(1->6)-glucoside] 6-xyloside

Structural Information

Molecular Formula
C65H110O33
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3(CCC4(C3C(CC5C4(CC(C6C5(CCC(C6(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)OC9C(C(C(CO9)O)O)O)C)O)C)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C65H110O33/c1-24(2)11-10-13-64(9,98-59-51(97-58-50(85)43(78)38(73)30(20-67)93-58)45(80)40(75)32(95-59)23-88-54-47(82)41(76)35(70)25(3)90-54)65(86)16-15-62(7)52(65)26(68)17-33-61(6)14-12-34(60(4,5)53(61)28(18-63(33,62)8)91-55-46(81)36(71)27(69)21-87-55)96-57-49(84)44(79)39(74)31(94-57)22-89-56-48(83)42(77)37(72)29(19-66)92-56/h11,25-59,66-86H,10,12-23H2,1-9H3
InChIKey
SKEFDZGMYDGFOO-UHFFFAOYSA-N
Compound name
2-[[6-[2-[12,17-dihydroxy-4,4,8,10,14-pentamethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1418.693 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1419.7003 362.6
[M+Na]+ 1441.6822 367.0
[M-H]- 1417.6857 364.3
[M+NH4]+ 1436.7268 364.7
[M+K]+ 1457.6562 361.9
[M+H-H2O]+ 1401.6903 366.5
[M+HCOO]- 1463.6912 363.6
[M+CH3COO]- 1477.7069 364.2
[M+Na-2H]- 1439.6677 392.0
[M]+ 1418.6925 360.8
[M]- 1418.6935 360.8
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

No patent data available for this compound.