CID 135511052

129791-99-7

Structural Information

Molecular Formula
C52H64N4O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC=C(C)C)O3)/C
InChI
InChI=1S/C52H64N4O13/c1-25(2)15-17-55-18-20-56(21-19-55)33-23-34(58)40-36(24-33)68-49-41(53-40)37-38-45(61)31(8)48-39(37)50(63)52(10,69-48)66-22-16-35(65-11)28(5)47(67-32(9)57)30(7)44(60)29(6)43(59)26(3)13-12-14-27(4)51(64)54-42(49)46(38)62/h12-16,22-24,26,28-30,35,43-44,47,59-61,63H,17-21H2,1-11H3,(H,54,64)/b13-12+,22-16+,27-14-/t26-,28+,29+,30+,35-,43-,44+,47+,52-/m0/s1
InChIKey
RYAOFZRCLZMDKP-PMMTUQPOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(3-methylbut-2-enyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

952.44696 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.45424 282.8
[M+Na]+ 975.43618 290.9
[M-H]- 951.43968 279.1
[M+NH4]+ 970.48078 284.5
[M+K]+ 991.41012 271.4
[M+H-H2O]+ 935.44422 266.1
[M+HCOO]- 997.44516 285.3
[M+CH3COO]- 1011.4608 288.0
[M+Na-2H]- 973.42163 292.6
[M]+ 952.44641 305.1
[M]- 952.44751 305.1
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.