CID 135483844

2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2h)-dione, 3-formyl-5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate, o-(3-phenylpropyl)oxime

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
2
Annotation Hits

1
References

8
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

patents stripe