CID 13858645

Lipiarmycin a4

Structural Information

Molecular Formula
C51H72Cl2O18
SMILES
CCC1/C=C(/C(C/C=C/C=C(/C(=O)OC(C/C=C(/C=C(/C1O[C@H]2[C@H]([C@H]([C@@H](C(O2)(C)C)OC(=O)C(C)C)O)O)\C)\C)C(C)O)\CO[C@H]3[C@H]([C@@H]([C@@H]([C@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)C)O)OC)O)\C
InChI
InChI=1S/C51H72Cl2O18/c1-13-30-21-25(5)32(55)17-15-14-16-31(22-65-50-44(64-12)41(60)43(29(9)66-50)68-48(63)34-27(7)35(52)38(57)36(53)37(34)56)47(62)67-33(28(8)54)19-18-24(4)20-26(6)42(30)69-49-40(59)39(58)45(51(10,11)71-49)70-46(61)23(2)3/h14-16,18,20-21,23,28-30,32-33,39-45,49-50,54-60H,13,17,19,22H2,1-12H3/b15-14+,24-18+,25-21+,26-20+,31-16+/t28?,29-,30?,32?,33?,39-,40+,41-,42?,43-,44+,45+,49-,50-/m1/s1
InChIKey
TVNPCAPJKIVYOW-BSQOWXRLSA-N
Compound name
[(2R,3S,4R,5S,6R)-6-[[(3E,5E,9E,13E,15E)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

387
References

48
Patents

1042.4095 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.4168 287.4
[M+Na]+ 1065.3987 295.0
[M-H]- 1041.4022 290.6
[M+NH4]+ 1060.4433 290.5
[M+K]+ 1081.3727 273.8
[M+H-H2O]+ 1025.4068 271.1
[M+HCOO]- 1087.4077 291.3
[M+CH3COO]- 1101.4234 294.0
[M+Na-2H]- 1063.3842 318.8
[M]+ 1042.4090 306.0
[M]- 1042.4100 306.0
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.