CID 131751321

Quinquenoside ii

Structural Information

Molecular Formula
C62H104O24
SMILES
CCCCC/C=C/C(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C62H104O24/c1-10-11-12-13-14-17-40(66)78-28-35-44(69)47(72)51(76)55(82-35)85-53-49(74)43(68)34(27-64)81-57(53)84-39-20-22-59(6)37(58(39,4)5)19-24-60(7)38(59)25-32(65)41-31(18-23-61(41,60)8)62(9,21-15-16-30(2)3)86-56-52(77)48(73)45(70)36(83-56)29-79-54-50(75)46(71)42(67)33(26-63)80-54/h14,16-17,31-39,41-57,63-65,67-77H,10-13,15,18-29H2,1-9H3/b17-14+
InChIKey
KRCPFRPUBYFDPP-SAPNQHFASA-N
Compound name
[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-oct-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1232.6918 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1233.6991 341.6
[M+Na]+ 1255.6810 342.8
[M-H]- 1231.6845 340.3
[M+NH4]+ 1250.7256 342.1
[M+K]+ 1271.6550 338.1
[M+H-H2O]+ 1215.6891 337.8
[M+HCOO]- 1277.6900 341.7
[M+CH3COO]- 1291.7057 343.1
[M+Na-2H]- 1253.6665 368.8
[M]+ 1232.6913 342.0
[M]- 1232.6923 342.0
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