CID 135483871

41776-59-4

Structural Information

Molecular Formula
C49H70N2O13
SMILES
CCCCCCCCCCCO/N=C/C1=C2C(=C3C(=C1O)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]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C49H70N2O13/c1-11-12-13-14-15-16-17-18-19-24-62-50-26-34-39-44(57)37-36(43(34)56)38-46(32(7)42(37)55)64-49(9,47(38)58)61-25-23-35(60-10)29(4)45(63-33(8)52)31(6)41(54)30(5)40(53)27(2)21-20-22-28(3)48(59)51-39/h20-23,25-27,29-31,35,40-41,45,53-57H,11-19,24H2,1-10H3,(H,51,59)/b21-20+,25-23+,28-22-,50-26+/t27-,29+,30+,31+,35-,40-,41+,45+,49-/m0/s1
InChIKey
FBAOETSUAOBTNG-RHBFXRDVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-undecoxyiminomethyl]-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

1
References

0
Patents

894.4878 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.49508 287.9
[M+Na]+ 917.47702 293.8
[M-H]- 893.48052 284.0
[M+NH4]+ 912.52162 288.6
[M+K]+ 933.45096 279.5
[M+H-H2O]+ 877.48506 273.6
[M+HCOO]- 939.48600 289.4
[M+CH3COO]- 953.50165 291.7
[M+Na-2H]- 915.46247 293.1
[M]+ 894.48725 299.3
[M]- 894.48835 299.3
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.