CID 139588978

Lipiarmycin b4

Structural Information

Molecular Formula
C51H72Cl2O18
SMILES
CCC1/C=C(/C(C/C=C/C=C(/C(=O)OC(C/C=C(/C=C(/[C@H]1O[C@@H]2[C@@H](C([C@H](C(O2)(C)C)O)O)OC(=O)C(C)C)\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(22-65-49-43(64-12)39(58)42(29(9)66-49)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)41(30)70-50-44(69-46(61)23(2)3)40(59)45(60)51(10,11)71-50/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
KMJBEFSQYOVASP-QCJIBUGXSA-N
Compound name
[(2R,3S,4S,5S,6R)-6-[[(3E,5E,9E,12S,13E,15E)-12-[(2S,3R,5R)-4,5-dihydroxy-6,6-dimethyl-3-(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

388
References

0
Patents

1042.4095 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.416776 287.4
[M+Na]+ 1065.398718 295.0
[M-H]- 1041.402224 290.6
[M+NH4]+ 1060.443323 290.5
[M+K]+ 1081.372658 273.8
[M+H-H2O]+ 1025.406760 271.1
[M+HCOO]- 1087.407701 291.3
[M+CH3COO]- 1101.423351 294.0
[M+Na-2H]- 1063.384166 318.8
[M]+ 1042.40895142 306.0
[M]- 1042.41004858 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.