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

0
Patents

1092.577 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.5843 322.4
[M+Na]+ 1115.5662 326.7
[M-H]- 1091.5697 324.7
[M+NH4]+ 1110.6108 323.4
[M+K]+ 1131.5402 308.8
[M+H-H2O]+ 1075.5743 287.7
[M+HCOO]- 1137.5752 323.1
[M+CH3COO]- 1151.5909 324.8
[M+Na-2H]- 1113.5517 349.6
[M]+ 1092.5765 342.9
[M]- 1092.5775 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