CID 155293200

Ns00073776

Structural Information

Molecular Formula
C46H66N4O13
SMILES
C[C@H]1CC(=O)CCC[C@@H](CC(=O)O[C@H]([C@@H]([C@H](CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC1=CO4)OC)C)C[C@@H]([C@@H](C)CCC(=O)[C@@H](C)[C@@H]([C@@H](C)/C=C/N(C)CO)OC(=O)C)OC)O
InChI
InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11?,19-18+/t27-,28-,29-,30+,31+,34-,39-,40-,41-,44+/m0/s1
InChIKey
DIOFXPZEAVIPDB-SNRDBVSJSA-N
Compound name
[(E,3S,4R,5S,9S,10S)-11-[(10S,16S,20S,21R,22S)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[hydroxymethyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

882.46265 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.46993 273.4
[M+Na]+ 905.45187 275.4
[M-H]- 881.45537 274.4
[M+NH4]+ 900.49647 274.9
[M+K]+ 921.42581 268.8
[M+H-H2O]+ 865.45991 252.7
[M+HCOO]- 927.46085 275.6
[M+CH3COO]- 941.47650 278.4
[M+Na-2H]- 903.43732 281.4
[M]+ 882.46210 296.4
[M]- 882.46320 296.4
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.