CID 139596817

Ns00097723

Structural Information

Molecular Formula
C47H71NO13
SMILES
C[C@H]1C[C@@H]2C3C(C[C@]4(O3)[C@H](C[C@H](CN4)C)C)O[C@](C1)(O2)CC(=C)C5[C@H]([C@H](C[C@@](O5)([C@@H](C6CC7C(O6)C[C@H]([C@@]8(O7)CC[C@@]9(O8)CC(=C[C@H](O9)/C=C/CCC(=O)O)C)C)O)O)O)C
InChI
InChI=1S/C47H71NO13/c1-25-15-32(10-8-9-11-39(50)51)55-43(19-25)12-13-47(61-43)30(6)17-34-35(58-47)18-37(54-34)42(52)46(53)22-33(49)31(7)40(60-46)28(4)21-44-20-26(2)16-36(56-44)41-38(57-44)23-45(59-41)29(5)14-27(3)24-48-45/h8,10,15,26-27,29-38,40-42,48-49,52-53H,4,9,11-14,16-24H2,1-3,5-7H3,(H,50,51)/b10-8+/t26-,27+,29-,30+,31-,32+,33-,34?,35?,36+,37?,38?,40?,41?,42+,43+,44-,45-,46+,47+/m0/s1
InChIKey
QQXCTYKJKDIJTK-NABGFZBGSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.49255 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.499826 272.9
[M+Na]+ 880.481768 269.2
[M-H]- 856.485274 270.8
[M+NH4]+ 875.526373 273.3
[M+K]+ 896.455708 278.9
[M+H-H2O]+ 840.489810 272.9
[M+HCOO]- 902.490751 274.3
[M+CH3COO]- 916.506401 277.1
[M+Na-2H]- 878.467216 290.1
[M]+ 857.49200142 279.8
[M]- 857.49309858 279.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.