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 255.6
[M+Na]+ 798.39682 254.2
[M+NH4]+ 793.44142 253.9
[M+K]+ 814.37076 265.5
[M-H]- 774.40032 249.5
[M+Na-2H]- 796.38227 258.5
[M]+ 775.40705 252.5
[M]- 775.40815 252.5
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.