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 319.6
[M+Na]+ 1152.7128 320.5
[M-H]- 1128.7163 319.1
[M+NH4]+ 1147.7574 318.9
[M+K]+ 1168.6868 305.8
[M+H-H2O]+ 1112.7209 292.0
[M+HCOO]- 1174.7218 318.8
[M+CH3COO]- 1188.7375 320.7
[M+Na-2H]- 1150.6983 352.3
[M]+ 1129.7231 328.3
[M]- 1129.7241 328.3
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