CID 6476510

[[benzyl(propyl)amino]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C48H60N4O11
SMILES
CCCN(CC1=CC=CC=C1)C2=NC3=C(N2)C4=C(C5=C3C6=C(C(=C5O)C)O[C@@](C6=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)N4)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C48H60N4O11/c1-11-21-52(23-31-18-13-12-14-19-31)47-50-36-33-34-41(56)29(7)44-35(33)45(58)48(9,63-44)61-22-20-32(60-10)26(4)43(62-30(8)53)28(6)40(55)27(5)39(54)24(2)16-15-17-25(3)46(59)49-38(42(34)57)37(36)51-47/h12-20,22,24,26-28,32,39-40,43,54-57H,11,21,23H2,1-10H3,(H,49,59)(H,50,51)/b16-15+,22-20+,25-17-/t24-,26+,27+,28+,32-,39-,40+,43+,48-/m0/s1
InChIKey
PCUIZGGPZPICPR-OXWVAMEQSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-[benzyl(propyl)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

868.42584 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.43312 282.0
[M+Na]+ 891.41506 291.2
[M-H]- 867.41856 280.3
[M+NH4]+ 886.45966 284.5
[M+K]+ 907.38900 276.6
[M+H-H2O]+ 851.42310 261.7
[M+HCOO]- 913.42404 285.2
[M+CH3COO]- 927.43969 287.9
[M+Na-2H]- 889.40051 290.5
[M]+ 868.42529 304.5
[M]- 868.42639 304.5
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.