CID 6476512

[(n-benzylanilino)-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C51H58N4O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(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)C5=C2NC(=N5)N(CC6=CC=CC=C6)C7=CC=CC=C7)O)/C
InChI
InChI=1S/C51H58N4O11/c1-26-17-16-18-27(2)49(62)52-41-40-39(53-50(54-40)55(34-21-14-11-15-22-34)25-33-19-12-10-13-20-33)36-37(45(41)60)44(59)31(6)47-38(36)48(61)51(8,66-47)64-24-23-35(63-9)28(3)46(65-32(7)56)30(5)43(58)29(4)42(26)57/h10-24,26,28-30,35,42-43,46,57-60H,25H2,1-9H3,(H,52,62)(H,53,54)/b17-16+,24-23+,27-18-/t26-,28+,29+,30+,35-,42-,43+,46+,51-/m0/s1
InChIKey
AMWSEHUCKUODTA-FNBVGOKSSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(N-benzylanilino)-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

902.4102 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.41748 283.6
[M+Na]+ 925.39942 294.1
[M-H]- 901.40292 283.1
[M+NH4]+ 920.44402 287.0
[M+K]+ 941.37336 279.0
[M+H-H2O]+ 885.40746 262.5
[M+HCOO]- 947.40840 287.6
[M+CH3COO]- 961.42405 290.2
[M+Na-2H]- 923.38487 292.6
[M]+ 902.40965 310.5
[M]- 902.41075 310.5
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.