CID 131842452

Dtxsid40849596

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
2
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]+ 828.48928 270.8
[M+Na]+ 850.47122 266.6
[M-H]- 826.47472 268.4
[M+NH4]+ 845.51582 270.9
[M+K]+ 866.44516 276.7
[M+H-H2O]+ 810.47926 269.8
[M+HCOO]- 872.48020 271.9
[M+CH3COO]- 886.49585 274.9
[M+Na-2H]- 848.45667 286.8
[M]+ 827.48145 277.0
[M]- 827.48255 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.