CID 135480686

[pentahydroxy-methoxy-heptamethyl-[(e)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)iminomethyl]-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C47H64N4O12
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/N5CC6CCCCN6CC5C)/C
InChI
InChI=1S/C47H64N4O12/c1-23-14-13-15-24(2)46(59)49-37-32(20-48-51-22-31-16-11-12-18-50(31)21-25(51)3)41(56)34-35(42(37)57)40(55)29(7)44-36(34)45(58)47(9,63-44)61-19-17-33(60-10)26(4)43(62-30(8)52)28(6)39(54)27(5)38(23)53/h13-15,17,19-20,23,25-28,31,33,38-39,43,53-57H,11-12,16,18,21-22H2,1-10H3,(H,49,59)/b14-13+,19-17+,24-15-,48-20+/t23-,25?,26+,27+,28+,31?,33-,38-,39+,43+,47-/m0/s1
InChIKey
YKECXNJYCODMFY-DBUVAPKQSA-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-26-[(E)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)iminomethyl]-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

876.4521 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.45938 293.4
[M+Na]+ 899.44132 298.7
[M-H]- 875.44482 286.9
[M+NH4]+ 894.48592 293.2
[M+K]+ 915.41526 284.7
[M+H-H2O]+ 859.44936 278.7
[M+HCOO]- 921.45030 293.9
[M+CH3COO]- 935.46595 295.9
[M+Na-2H]- 897.42677 294.2
[M]+ 876.45155 304.1
[M]- 876.45265 304.1
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.