CID 135480688

[[(e)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yliminomethyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C50H62N4O12
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/N5CCN6C(C5)CCC7=CC=CC=C76)/C
InChI
InChI=1S/C50H62N4O12/c1-25-13-12-14-26(2)49(62)52-40-34(23-51-53-20-21-54-33(24-53)18-17-32-15-10-11-16-35(32)54)44(59)37-38(45(40)60)43(58)30(6)47-39(37)48(61)50(8,66-47)64-22-19-36(63-9)27(3)46(65-31(7)55)29(5)42(57)28(4)41(25)56/h10-16,19,22-23,25,27-29,33,36,41-42,46,56-60H,17-18,20-21,24H2,1-9H3,(H,52,62)/b13-12+,22-19+,26-14-,51-23+/t25-,27+,28+,29+,33?,36-,41-,42+,46+,50-/m0/s1
InChIKey
PTXJHLGGMNRLRJ-ZNPZFMNRSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yliminomethyl]-2,15,17,27,29-pentahydroxy-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

910.4364 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.44368 297.2
[M+Na]+ 933.42562 303.5
[M-H]- 909.42912 291.7
[M+NH4]+ 928.47022 297.6
[M+K]+ 949.39956 289.6
[M+H-H2O]+ 893.43366 283.1
[M+HCOO]- 955.43460 298.2
[M+CH3COO]- 969.45025 300.1
[M+Na-2H]- 931.41107 297.8
[M]+ 910.43585 310.8
[M]- 910.43695 310.8
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.