CID 139594331

Ns00097725

Structural Information

Molecular Formula
C47H71NO13
SMILES
C[C@H]1CC[C@@](OC1C(=C)C[C@@]23C[C@H](C[C@@H](O2)C4C(O3)C[C@]5(O4)[C@H](C[C@H](CN5)C)C)C)([C@@H](C6CC7C(O6)C[C@H]([C@@]8(O7)CC[C@@]9(O8)CC(=C[C@H](O9)/C=C/[C@@H](CC(=O)O)O)C)C)O)O
InChI
InChI=1S/C47H71NO13/c1-25-15-33(9-8-32(49)18-39(50)51)55-43(20-25)12-13-47(61-43)31(7)17-34-35(58-47)19-37(54-34)42(52)46(53)11-10-28(4)40(60-46)29(5)22-44-21-26(2)16-36(56-44)41-38(57-44)23-45(59-41)30(6)14-27(3)24-48-45/h8-9,15,26-28,30-38,40-42,48-49,52-53H,5,10-14,16-24H2,1-4,6-7H3,(H,50,51)/b9-8+/t26-,27+,28-,30-,31+,32-,33+,34?,35?,36+,37?,38?,40?,41?,42+,43+,44-,45-,46+,47+/m0/s1
InChIKey
BHQGPJLTVIGZOC-RUPLREARSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.49255 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.499826 274.7
[M+Na]+ 880.481768 270.6
[M-H]- 856.485274 273.2
[M+NH4]+ 875.526373 275.2
[M+K]+ 896.455708 280.5
[M+H-H2O]+ 840.489810 274.0
[M+HCOO]- 902.490751 276.1
[M+CH3COO]- 916.506401 278.9
[M+Na-2H]- 878.467216 292.0
[M]+ 857.49200142 283.0
[M]- 857.49309858 283.0
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.