CID 6476508

[(disec-butylamino)-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C46H64N4O11
SMILES
CCC(C)N(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)C(C)CC
InChI
InChI=1S/C46H64N4O11/c1-14-23(5)50(24(6)15-2)45-48-34-31-32-39(54)28(10)42-33(31)43(56)46(12,61-42)59-20-19-30(58-13)25(7)41(60-29(11)51)27(9)38(53)26(8)37(52)21(3)17-16-18-22(4)44(57)47-36(40(32)55)35(34)49-45/h16-21,23-27,30,37-38,41,52-55H,14-15H2,1-13H3,(H,47,57)(H,48,49)/b17-16+,20-19+,22-18-/t21-,23?,24?,25+,26+,27+,30-,37-,38+,41+,46-/m0/s1
InChIKey
JFILQNVBEKTTOP-DOKNCMKZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-[di(butan-2-yl)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

848.45715 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.46443 281.2
[M+Na]+ 871.44637 288.8
[M-H]- 847.44987 279.9
[M+NH4]+ 866.49097 283.4
[M+K]+ 887.42031 274.2
[M+H-H2O]+ 831.45441 261.5
[M+HCOO]- 893.45535 284.1
[M+CH3COO]- 907.47100 286.8
[M+Na-2H]- 869.43182 291.2
[M]+ 848.45660 303.4
[M]- 848.45770 303.4
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.