CID 135459709

Sr-01000841234

Structural Information

Molecular Formula
C46H62N4O11
SMILES
CCC(C)N1CCC2(CC1)NC3=C4C5=C(C(=NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]6(C(=O)C4=C(O6)C(=C5O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)C3=N2)O
InChI
InChI=1S/C46H62N4O11/c1-12-24(4)50-19-17-46(18-20-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-21-16-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)22(2)14-13-15-23(3)44(57)47-36(40(32)55)35(34)49-46/h13-16,21-22,24-27,30,37-38,41,48,52-55H,12,17-20H2,1-11H3/b14-13+,21-16+,23-15-,47-36?/t22-,24?,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
InChIKey
MLPBWSKVTUVWDO-RXPJHVMJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-1'-butan-2-yl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

846.4415 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.44878 285.8
[M+Na]+ 869.43072 292.6
[M-H]- 845.43422 280.6
[M+NH4]+ 864.47532 286.2
[M+K]+ 885.40466 277.5
[M+H-H2O]+ 829.43876 270.4
[M+HCOO]- 891.43970 287.0
[M+CH3COO]- 905.45535 289.2
[M+Na-2H]- 867.41617 281.4
[M]+ 846.44095 298.2
[M]- 846.44205 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.