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 319.4
[M+Na]+ 1133.5767 323.7
[M-H]- 1109.5802 321.8
[M+NH4]+ 1128.6213 320.4
[M+K]+ 1149.5507 306.7
[M+H-H2O]+ 1093.5848 285.4
[M+HCOO]- 1155.5857 320.2
[M+CH3COO]- 1169.6014 322.0
[M+Na-2H]- 1131.5622 347.7
[M]+ 1110.5870 338.7
[M]- 1110.5880 338.7
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.