CID 5460904

Aplasmomycin

Structural Information

Molecular Formula
C40H60BO14
SMILES
[B-]123O[C@]45O[C@H](C([C@@H](C/C=C/[C@H]6O[C@@H]([C@H](C6)OC(=O)[C@H](O1)[C@]7(O2)O[C@H](C([C@@H](C/C=C/[C@H]8O[C@@H]([C@H](C8)OC(=O)[C@@H]4O3)C)O)(C)C)CC[C@H]7C)C)O)(C)C)CC[C@H]5C
InChI
InChI=1S/C40H60BO14/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40/h9-12,21-34,42-43H,13-20H2,1-8H3/q-1/b11-9+,12-10+/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?/m1/s1
InChIKey
CNRCPKZZPWGOAI-SFIAZVIBSA-N
Compound name
(1R,2R,5S,6R,8S,9E,12R,14S,17R,18R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

387
Patents

775.4076 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.41488 225.2
[M+Na]+ 798.39682 222.9
[M-H]- 774.40032 225.2
[M+NH4]+ 793.44142 225.9
[M+K]+ 814.37076 228.4
[M+H-H2O]+ 758.40486 223.5
[M+HCOO]- 820.40580 227.9
[M+CH3COO]- 834.42145 231.6
[M+Na-2H]- 796.38227 240.8
[M]+ 775.40705 227.1
[M]- 775.40815 227.1
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.