CID 135511047

148235-94-3

Structural Information

Molecular Formula
C51H58N4O13
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)N(C)CCC7=CC=CC=N7)O3)/C
InChI
InChI=1S/C51H58N4O13/c1-24-14-13-15-25(2)50(63)54-41-45(61)37-36(40-48(41)67-35-23-32(22-33(57)39(35)53-40)55(9)20-17-31-16-11-12-19-52-31)38-47(29(6)44(37)60)68-51(8,49(38)62)65-21-18-34(64-10)26(3)46(66-30(7)56)28(5)43(59)27(4)42(24)58/h11-16,18-19,21-24,26-28,34,42-43,46,58-60,62H,17,20H2,1-10H3,(H,54,63)/b14-13+,21-18+,25-15-/t24-,26+,27+,28+,34-,42-,43+,46+,51-/m0/s1
InChIKey
QIPPCACKNYNWRV-DJNGNYOPSA-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-[methyl(2-pyridin-2-ylethyl)amino]-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

934.4 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.40728 283.5
[M+Na]+ 957.38922 293.1
[M-H]- 933.39272 282.5
[M+NH4]+ 952.43382 286.7
[M+K]+ 973.36316 274.6
[M+H-H2O]+ 917.39726 266.8
[M+HCOO]- 979.39820 287.4
[M+CH3COO]- 993.41385 290.0
[M+Na-2H]- 955.37467 296.8
[M]+ 934.39945 311.7
[M]- 934.40055 311.7
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.