CID 73157189

Neomacrostemonoside d

Structural Information

Molecular Formula
C53H86O24
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COC(=O)C)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C53H86O24/c1-21-8-13-53(68-19-21)22(2)34-29(77-53)15-28-26-7-6-24-14-25(9-11-51(24,4)27(26)10-12-52(28,34)5)69-47-43(66)40(63)44(32(18-56)72-47)74-50-46(76-49-42(65)39(62)36(59)31(17-55)71-49)45(37(60)33(73-50)20-67-23(3)57)75-48-41(64)38(61)35(58)30(16-54)70-48/h21-22,24-50,54-56,58-66H,6-20H2,1-5H3
InChIKey
UMJXUWDTBAXFNN-UHFFFAOYSA-N
Compound name
[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1106.5509 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1107.5582 322.2
[M+Na]+ 1129.5401 319.9
[M+NH4]+ 1124.5847 321.2
[M+K]+ 1145.5141 328.1
[M-H]- 1105.5436 316.2
[M+Na-2H]- 1127.5256 337.8
[M]+ 1106.5504 320.4
[M]- 1106.5514 320.4
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