CID 73813307

Melilotoside d

Structural Information

Molecular Formula
C52H86O20
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)O)O)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O
InChI
InChI=1S/C52H86O20/c1-23-33(58)37(62)39(64)44(67-23)72-42-40(70-43-38(63)34(59)26(55)20-65-43)36(61)28(19-53)68-46(42)71-41-35(60)27(56)21-66-45(41)69-32-12-13-49(5)29(50(32,6)22-54)11-14-52(8)30(49)10-9-24-25-17-47(2,3)18-31(57)48(25,4)15-16-51(24,52)7/h9,23,25-46,53-64H,10-22H2,1-8H3
InChIKey
MKFBJAPUHISATM-UHFFFAOYSA-N
Compound name
2-[2-[4,5-dihydroxy-2-[[9-hydroxy-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]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1030.5713 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5786 313.2
[M+Na]+ 1053.5605 308.5
[M+NH4]+ 1048.6051 311.0
[M+K]+ 1069.5345 317.5
[M-H]- 1029.5640 305.7
[M+Na-2H]- 1051.5460 330.4
[M]+ 1030.5708 310.1
[M]- 1030.5718 310.1
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