CID 118984420

Fr-008i

Structural Information

Molecular Formula
C59H86N2O18
SMILES
C[C@H]1/C=C/C=C/C=C\C=C/C=C/C=C/C=C/[C@@H](C[C@@H]([C@@H]([C@H](CC(=O)C[C@H](C[C@H](C[C@H](CC(=O)CCCC(CC(=O)O[C@@H]1[C@@H](C)C[C@H](C)[C@H](CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)O)C(=O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI
InChI=1S/C59H86N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,42-45,47-48,50-51,53-57,59,63-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5-,9-7-,10-8+,13-11+,14-12+,18-15+,21-16+/t35-,36-,37-,38+,42?,43-,44-,45-,47-,48-,50-,51-,53+,54-,55+,56-,57-,59-/m0/s1
InChIKey
BVEQUWMYNKLPDF-SJCAJVGYSA-N
Compound name
(10R,12S,14S,18S,19S,20S,22R,23E,25E,27E,29Z,31Z,33E,35E,37S,38R)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[(2S,4S,5S)-7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-4,10,12,14,18,20-hexahydroxy-37-methyl-2,8,16-trioxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1110.5875 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1111.5948 343.2
[M+Na]+ 1133.5767 345.9
[M+NH4]+ 1128.6213 346.4
[M+K]+ 1149.5507 345.6
[M-H]- 1109.5802 341.2
[M+Na-2H]- 1131.5622 364.8
[M]+ 1110.5870 345.8
[M]- 1110.5880 345.8
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.