CID 6476514

Ethyl 2-[(acetoxy-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl)-propyl-amino]acetate

Structural Information

Molecular Formula
C45H60N4O13
SMILES
CCCN(CC(=O)OCC)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/C45H60N4O13/c1-12-18-49(20-29(51)59-13-2)44-47-33-30-31-38(54)26(8)41-32(30)42(56)45(10,62-41)60-19-17-28(58-11)23(5)40(61-27(9)50)25(7)37(53)24(6)36(52)21(3)15-14-16-22(4)43(57)46-35(39(31)55)34(33)48-44/h14-17,19,21,23-25,28,36-37,40,52-55H,12-13,18,20H2,1-11H3,(H,46,57)(H,47,48)/b15-14+,19-17+,22-16-/t21-,23+,24+,25+,28-,36-,37+,40+,45-/m0/s1
InChIKey
HWVMRCGYTGLGEW-FBLFZYBQSA-N
Compound name
ethyl 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-28-yl]-propylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

864.4157 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.42298 280.0
[M+Na]+ 887.40492 286.9
[M-H]- 863.40842 277.8
[M+NH4]+ 882.44952 281.6
[M+K]+ 903.37886 272.8
[M+H-H2O]+ 847.41296 260.8
[M+HCOO]- 909.41390 282.4
[M+CH3COO]- 923.42955 285.2
[M+Na-2H]- 885.39037 288.5
[M]+ 864.41515 298.2
[M]- 864.41625 298.2
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.