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
2
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]+ 1066.5733 235.0
[M+Na]+ 1088.5552 227.6
[M-H]- 1064.5587 230.6
[M+NH4]+ 1083.5998 233.4
[M+K]+ 1104.5292 233.3
[M+H-H2O]+ 1048.5633 241.1
[M+HCOO]- 1110.5642 235.1
[M+CH3COO]- 1124.5799 237.8
[M+Na-2H]- 1086.5407 246.5
[M]+ 1065.5655 238.1
[M]- 1065.5665 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.