CID 16133715

Eremomycin aglycone, 26-(4-fluorophenylmethyl)amino carbonyl-

Structural Information

Molecular Formula
C60H59ClFN9O16
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1C(C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=CC=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)NCC9=CC=C(C=C9)F)O)Cl)O)NC
InChI
InChI=1S/C60H59ClFN9O16/c1-25(2)16-37(64-3)54(79)70-50-52(77)29-9-15-41(36(61)18-29)87-43-20-30-19-42(53(43)78)86-33-12-6-27(7-13-33)51(76)49-60(85)69-48(56(81)65-24-26-4-10-31(62)11-5-26)35-21-32(72)22-40(74)45(35)34-17-28(8-14-39(34)73)46(57(82)71-49)68-58(83)47(30)67-55(80)38(23-44(63)75)66-59(50)84/h4-15,17-22,25,37-38,46-52,64,72-74,76-78H,16,23-24H2,1-3H3,(H2,63,75)(H,65,81)(H,66,84)(H,67,80)(H,68,83)(H,69,85)(H,70,79)(H,71,82)/t37-,38+,46-,47-,48+,49+,50-,51-,52?/m1/s1
InChIKey
LKZUTIXWGZJOGS-IBDDMUGXSA-N
Compound name
(1S,2R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-N-[(4-fluorophenyl)methyl]-2,18,32,35,37,48-hexahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1215.3752 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1216.3825 298.2
[M+Na]+ 1238.3644 309.2
[M-H]- 1214.3679 295.7
[M+NH4]+ 1233.4090 300.4
[M+K]+ 1254.3384 290.3
[M+H-H2O]+ 1198.3725 284.4
[M+HCOO]- 1260.3734 300.7
[M+CH3COO]- 1274.3891 301.9
[M+Na-2H]- 1236.3499 304.1
[M]+ 1215.3747 314.7
[M]- 1215.3757 314.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.