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

384
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 279.5
[M+Na]+ 1065.3987 280.3
[M+NH4]+ 1060.4433 280.8
[M+K]+ 1081.3727 286.2
[M-H]- 1041.4022 275.4
[M+Na-2H]- 1063.3842 303.6
[M]+ 1042.4090 279.4
[M]- 1042.4100 279.4
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.