CID 135483844

38128-87-9

Structural Information

Molecular Formula
C47H58N2O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)C)O)O)/C=N/OCCCC5=CC=CC=C5)/C
InChI
InChI=1S/C47H58N2O13/c1-24-15-13-16-25(2)46(57)49-37-32(23-48-60-21-14-19-31-17-11-10-12-18-31)41(54)34-35(42(37)55)40(53)29(6)44-36(34)45(56)47(8,62-44)59-22-20-33(58-9)26(3)43(61-30(7)50)28(5)39(52)27(4)38(24)51/h10-13,15-18,20,22-24,26-28,33,38-39,43,51-55H,14,19,21H2,1-9H3,(H,49,57)/b15-13+,22-20+,25-16-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
InChIKey
RTZJZXNZOCDNHE-RIHAHWCPSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-3-phenylpropoxyiminomethyl]-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

1
References

0
Patents

858.39386 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.40114 282.3
[M+Na]+ 881.38308 289.2
[M-H]- 857.38658 279.4
[M+NH4]+ 876.42768 283.6
[M+K]+ 897.35702 275.0
[M+H-H2O]+ 841.39112 267.3
[M+HCOO]- 903.39206 284.6
[M+CH3COO]- 917.40771 286.9
[M+Na-2H]- 879.36853 287.3
[M]+ 858.39331 297.1
[M]- 858.39441 297.1
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.