CID 6447526

Levorin a0

Structural Information

Molecular Formula
C59H84N2O17
SMILES
CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC(C(C(CC(=O)CC(CCCC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O
InChI
InChI=1S/C59H84N2O17/c1-36-19-15-13-11-9-7-5-6-8-10-12-14-16-24-47(77-59-56(73)54(61)55(72)39(4)76-59)34-51(70)53(58(74)75)50(69)32-46(66)31-44(64)22-17-20-42(62)30-43(63)21-18-23-45(65)33-52(71)78-57(36)38(3)29-37(2)48(67)35-49(68)40-25-27-41(60)28-26-40/h5-16,19,24-28,36-39,42,44,47-48,50-51,53-57,59,62,64,67,69-70,72-73H,17-18,20-23,29-35,60-61H2,1-4H3,(H,74,75)/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,24-16+
InChIKey
WGGISROKTUVKFG-AJJHKJIKSA-N
Compound name
(23E,25E,27E,29E,31E,33E,35E)-22-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,14,18,20-tetrahydroxy-37-methyl-2,4,8,16-tetraoxo-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

1
Patents

1092.577 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.584276 322.4
[M+Na]+ 1115.566218 326.7
[M-H]- 1091.569724 324.7
[M+NH4]+ 1110.610823 323.4
[M+K]+ 1131.540158 308.8
[M+H-H2O]+ 1075.574260 287.7
[M+HCOO]- 1137.575201 323.1
[M+CH3COO]- 1151.590851 324.8
[M+Na-2H]- 1113.551666 349.6
[M]+ 1092.57645142 342.9
[M]- 1092.57754858 342.9
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

patents stripe