CID 145925529

P5i7et2d9e

Structural Information

Molecular Formula
C58H84N2O18
SMILES
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H](CCCC(CC(CC(=O)CC(=O)O[C@@H]1[C@@H](C)CC[C@@H](CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O
InChI
InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35-,36-,37+,40?,41-,42-,43?,45-,46?,48-,49-,51+,52-,53+,54-,55-,57-,58+/m0/s1
InChIKey
IDWJWYPAJJDASX-PFHLWYDJSA-N
Compound name
(1R,3S,5S,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,9,11,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

82
Patents

1096.5719 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.5792 315.4
[M+Na]+ 1119.5611 319.2
[M-H]- 1095.5646 315.9
[M+NH4]+ 1114.6057 316.2
[M+K]+ 1135.5351 304.3
[M+H-H2O]+ 1079.5692 285.6
[M+HCOO]- 1141.5701 316.1
[M+CH3COO]- 1155.5858 318.0
[M+Na-2H]- 1117.5466 342.9
[M]+ 1096.5714 333.5
[M]- 1096.5724 333.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe