CID 155907622

C52-halichondrin-b amine

Structural Information

Molecular Formula
C58H83NO17
SMILES
C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)O[C@@H]9[C@H]([C@H]3[C@H](C[C@@H]4[C@H](O3)C[C@@]3(O4)C[C@H]4[C@@H](O3)[C@H](C[C@]3(O4)C[C@@H]([C@H]4[C@@H](O3)C[C@H]([C@H](O4)CN)O)C)C)O[C@H]9C[C@H](C1=C)O2)C
InChI
InChI=1S/C58H83NO17/c1-25-13-31-7-9-35-26(2)14-33(62-35)11-12-56-22-43-52(75-56)53-54(68-43)55(76-56)51-36(66-53)10-8-32(64-51)15-46(61)70-50-30(6)49-40(65-39(50)17-37(63-31)29(25)5)18-38-42(67-49)21-58(71-38)23-44-48(74-58)28(4)20-57(73-44)19-27(3)47-41(72-57)16-34(60)45(24-59)69-47/h25,27-28,30-45,47-55,60H,2,5,7-24,59H2,1,3-4,6H3/t25-,27+,28+,30+,31+,32-,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,47+,48+,49+,50-,51+,52+,53+,54-,55+,56+,57-,58+/m1/s1
InChIKey
MJMBDBINYFNDST-UWJPGFHWSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

1065.566 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.573276 235.0
[M+Na]+ 1088.555218 227.6
[M-H]- 1064.558724 230.6
[M+NH4]+ 1083.599823 233.4
[M+K]+ 1104.529158 233.3
[M+H-H2O]+ 1048.563260 241.1
[M+HCOO]- 1110.564201 235.1
[M+CH3COO]- 1124.579851 237.8
[M+Na-2H]- 1086.540666 246.5
[M]+ 1065.56545142 238.1
[M]- 1065.56654858 238.1
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.