CID 139596283

Ns00097726

Structural Information

Molecular Formula
C47H71NO12
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/CCC(=O)O)C)C)O)O
InChI
InChI=1S/C47H71NO12/c1-26-17-33(10-8-9-11-39(49)50)54-43(21-26)14-15-47(60-43)32(7)19-34-35(57-47)20-37(53-34)42(51)46(52)13-12-29(4)40(59-46)30(5)23-44-22-27(2)18-36(55-44)41-38(56-44)24-45(58-41)31(6)16-28(3)25-48-45/h8,10,17,27-29,31-38,40-42,48,51-52H,5,9,11-16,18-25H2,1-4,6-7H3,(H,49,50)/b10-8+/t27-,28+,29-,31-,32+,33+,34?,35?,36+,37?,38?,40?,41?,42+,43+,44-,45-,46+,47+/m0/s1
InChIKey
NQIYMIINGTZTOC-OLMIJGMQSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

841.4976 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.504876 271.9
[M+Na]+ 864.486818 268.1
[M-H]- 840.490324 269.8
[M+NH4]+ 859.531423 272.2
[M+K]+ 880.460758 277.6
[M+H-H2O]+ 824.494860 271.3
[M+HCOO]- 886.495801 273.2
[M+CH3COO]- 900.511451 276.1
[M+Na-2H]- 862.472266 288.6
[M]+ 841.49705142 278.8
[M]- 841.49814858 278.8
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.