CID 6476454

[[2-(dipentylamino)-2-oxo-ethoxy]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C49H70N2O13
SMILES
CCCCCN(CCCCC)C(=O)COC1=C2C3=C(C(=C1)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@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C49H70N2O13/c1-12-14-16-22-51(23-17-15-13-2)37(53)26-61-36-25-34-44(57)39-38(36)40-46(32(8)43(39)56)64-49(10,47(40)58)62-24-21-35(60-11)29(5)45(63-33(9)52)31(7)42(55)30(6)41(54)27(3)19-18-20-28(4)48(59)50-34/h18-21,24-25,27,29-31,35,41-42,45,54-57H,12-17,22-23,26H2,1-11H3,(H,50,59)/b19-18+,24-21+,28-20-/t27-,29+,30+,31+,35-,41-,42+,45+,49-/m0/s1
InChIKey
OBTMSTXLIQGFBQ-STDYYYEMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-(dipentylamino)-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.4878 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.49508 287.4
[M+Na]+ 917.47702 293.0
[M-H]- 893.48052 284.8
[M+NH4]+ 912.52162 288.4
[M+K]+ 933.45096 278.3
[M+H-H2O]+ 877.48506 272.5
[M+HCOO]- 939.48600 289.2
[M+CH3COO]- 953.50165 291.5
[M+Na-2H]- 915.46247 293.7
[M]+ 894.48725 301.9
[M]- 894.48835 301.9
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.