CID 6445529

Isolevorin a2

Structural Information

Molecular Formula
C60H86N2O18
SMILES
CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CCC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O
InChI
InChI=1S/C60H86N2O18/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-48(79-60-57(75)55(62)56(74)39(4)78-60)35-52(72)54(59(76)77)51(71)33-47(68)32-46(67)31-45(66)30-44(65)29-42(63)19-17-20-43(64)34-53(73)80-58(36)38(3)28-37(2)49(69)26-27-50(70)40-22-24-41(61)25-23-40/h5-16,18,21-25,36-39,44-46,48-49,51-52,54-58,60,65-67,69,71-72,74-75H,17,19-20,26-35,61-62H2,1-4H3,(H,76,77)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+
InChIKey
OWCJZNVBUGIOEL-DVODSNNVSA-N
Compound name
(23E,25E,27E,29E,31E,33E,35E)-22-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-38-[8-(4-aminophenyl)-5-hydroxy-4-methyl-8-oxooctan-2-yl]-10,12,14,18,20-pentahydroxy-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

1122.5875 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1123.5948 323.2
[M+Na]+ 1145.5767 327.5
[M-H]- 1121.5802 325.8
[M+NH4]+ 1140.6213 324.2
[M+K]+ 1161.5507 309.8
[M+H-H2O]+ 1105.5848 289.1
[M+HCOO]- 1167.5857 323.9
[M+CH3COO]- 1181.6014 325.6
[M+Na-2H]- 1143.5622 351.2
[M]+ 1122.5870 342.8
[M]- 1122.5880 342.8
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.