CID 3041805

Agavasaponin h

Structural Information

Molecular Formula
C68H112O37
SMILES
CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C68H112O37/c1-22(20-91-59-49(85)45(81)42(78)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-62-51(87)46(82)54(35(18-71)98-62)100-63-52(88)47(83)55(36(19-72)99-63)101-65-58(57(43(79)34(17-70)97-65)103-60-48(84)41(77)31(73)21-92-60)104-64-53(89)56(40(76)25(4)94-64)102-61-50(86)44(80)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3
InChIKey
UUFUBRZQDOOECH-UHFFFAOYSA-N
Compound name
16-[5-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1520.6882 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1521.6955 371.3
[M+Na]+ 1543.6774 369.7
[M+NH4]+ 1538.7220 371.3
[M+K]+ 1559.6514 371.1
[M-H]- 1519.6809 367.9
[M+Na-2H]- 1541.6629 389.7
[M]+ 1520.6877 371.3
[M]- 1520.6887 371.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe