CID 131842452

265996-93-8

Structural Information

Molecular Formula
C46H69NO12
SMILES
C[C@H]1CC[C@@](O[C@@H]1C(=C)C[C@@]23C[C@@H](C[C@@H](O2)[C@H]4[C@@H](O3)C[C@@]5(O4)[C@@H](C[C@@H](CN5)C)C)C)([C@H]([C@H]6C[C@H]7[C@@H](O6)C[C@@H]([C@@]8(O7)CC[C@@]9(O8)C=CC[C@H](O9)/C=C/CCC(=O)O)C)O)O
InChI
InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+,43+,44-,45-,46-/m1/s1
InChIKey
CWFCYVRIWJMEIN-DGHINLKVSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

0
Patents

827.482 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.489276 270.8
[M+Na]+ 850.471218 266.6
[M-H]- 826.474724 268.4
[M+NH4]+ 845.515823 270.9
[M+K]+ 866.445158 276.7
[M+H-H2O]+ 810.479260 269.8
[M+HCOO]- 872.480201 271.9
[M+CH3COO]- 886.495851 274.9
[M+Na-2H]- 848.456666 286.8
[M]+ 827.48145142 277.0
[M]- 827.48254858 277.0
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

No patent data available for this compound.