CID 6476513

[[bis(2-ethoxyethyl)amino]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C46H64N4O13
SMILES
CCOCCN(CCOCC)C1=NC2=C(N1)C3=C(C4=C2C5=C(C(=C4O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N3)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C46H64N4O13/c1-12-59-21-18-50(19-22-60-13-2)45-48-34-31-32-39(54)28(8)42-33(31)43(56)46(10,63-42)61-20-17-30(58-11)25(5)41(62-29(9)51)27(7)38(53)26(6)37(52)23(3)15-14-16-24(4)44(57)47-36(40(32)55)35(34)49-45/h14-17,20,23,25-27,30,37-38,41,52-55H,12-13,18-19,21-22H2,1-11H3,(H,47,57)(H,48,49)/b15-14+,20-17+,24-16-/t23-,25+,26+,27+,30-,37-,38+,41+,46-/m0/s1
InChIKey
FUAWVAJSQNWCFM-PXSIVIBXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-[bis(2-ethoxyethyl)amino]-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.44696 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.45424 284.2
[M+Na]+ 903.43618 291.4
[M-H]- 879.43968 281.1
[M+NH4]+ 898.48078 285.6
[M+K]+ 919.41012 277.3
[M+H-H2O]+ 863.44422 265.2
[M+HCOO]- 925.44516 286.3
[M+CH3COO]- 939.46081 289.0
[M+Na-2H]- 901.42163 292.0
[M]+ 880.44641 300.4
[M]- 880.44751 300.4
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.