CID 155293217

Ns00073808

Structural Information

Molecular Formula
C49H65N3O15
SMILES
C[C@H]1C=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)CC(=O)OC[C@H]5CCCN(C5)C)C)OC)C)C)O)N6CCOCC6)C
InChI
InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)22-33(53)64-24-31-14-11-16-51(8)23-31/h10,12-13,15,19,25,27-29,31-32,40-41,45,55-57H,11,14,16-18,20-24H2,1-9H3,(H,50,61)/t25-,27+,28+,29+,31-,32-,40-,41+,45+,49-/m0/s1
InChIKey
FRCBXOTYSDSELT-GSFDNRLCSA-N
Compound name
1-O-[[(3S)-1-methylpiperidin-3-yl]methyl] 3-O-[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

935.4416 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.44888 286.5
[M+Na]+ 958.43082 290.3
[M-H]- 934.43432 280.3
[M+NH4]+ 953.47542 285.8
[M+K]+ 974.40476 275.7
[M+H-H2O]+ 918.43886 272.3
[M+HCOO]- 980.43980 286.7
[M+CH3COO]- 994.45545 289.0
[M+Na-2H]- 956.41627 288.0
[M]+ 935.44105 295.7
[M]- 935.44215 295.7
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.