CID 135483871

3-formylrifamycin sv o-undecyloxime

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
2
Annotation Hits

1
References

1
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

patents stripe