CID 6438466

38123-26-1

Structural Information

Molecular Formula
C49H71N3O13
SMILES
CCCCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)N(CCC)CCC
InChI
InChI=1S/C49H71N3O13/c1-13-16-23-52(51(21-14-2)22-15-3)37(54)26-62-36-25-34-44(58)39-38(36)40-46(32(9)43(39)57)65-49(11,47(40)59)63-24-20-35(61-12)29(6)45(64-33(10)53)31(8)42(56)30(7)41(55)27(4)18-17-19-28(5)48(60)50-34/h17-20,24-25,27,29-31,35,41-42,45,55-58H,13-16,21-23,26H2,1-12H3,(H,50,60)/b18-17+,24-20+,28-19-/t27-,29+,30+,31+,35-,41-,42+,45+,49-/m0/s1
InChIKey
OADCYAGMGNVEAE-RHWMBJLFSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[butyl-(dipropylamino)amino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

909.4987 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.50598 288.5
[M+Na]+ 932.48792 293.7
[M-H]- 908.49142 286.4
[M+NH4]+ 927.53252 289.7
[M+K]+ 948.46186 279.5
[M+H-H2O]+ 892.49596 273.4
[M+HCOO]- 954.49690 290.4
[M+CH3COO]- 968.51255 292.6
[M+Na-2H]- 930.47337 297.0
[M]+ 909.49815 305.5
[M]- 909.49925 305.5
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.