CID 6442068

3-oxo-3-[[(10e,20e)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(e)-4-methyl-10-[(n'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy]propanoic acid

Structural Information

Molecular Formula
C58H103N3O18
SMILES
CC1CC/C=C(/C(C(C(CC(CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC(C(/C=C/C(C(C(=O)OC1C(C)C/C(=C/CCCCCNC(=NC)N)/C)C)OC(=O)CC(=O)O)C)O)O)C)O)C)O)O)O)O)O)O)O)C)O)\C
InChI
InChI=1S/C58H103N3O18/c1-32(16-13-11-12-14-23-61-57(59)60-10)24-37(6)54-36(5)18-15-17-35(4)53(73)39(8)46(66)27-42(63)25-41(62)26-43-28-48(68)55(74)58(76,79-43)31-49(69)34(3)19-21-44(64)38(7)47(67)29-45(65)33(2)20-22-50(40(9)56(75)78-54)77-52(72)30-51(70)71/h16-17,20,22,33-34,36-50,53-55,62-69,73-74,76H,11-15,18-19,21,23-31H2,1-10H3,(H,70,71)(H3,59,60,61)/b22-20+,32-16+,35-17+
InChIKey
XORCVXSQCSUFAJ-SMBLPHJASA-N
Compound name
3-oxo-3-[[(10E,20E)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(E)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1129.7236 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.7309 336.2
[M+Na]+ 1152.7128 337.3
[M+NH4]+ 1147.7574 338.5
[M+K]+ 1168.6868 337.2
[M-H]- 1128.7163 332.7
[M+Na-2H]- 1150.6983 356.8
[M]+ 1129.7231 337.8
[M]- 1129.7241 337.8
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

No patent data available for this compound.