CID 16133717

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

Structural Information

Molecular Formula
C53H46ClFN8O15
SMILES
C1=CC(=CC=C1CNC(=O)[C@@H]2C3=C(C(=CC(=C3)O)O)C4=C(C=CC(=C4)[C@@H]5C(=O)N[C@@H]([C@@H](C6=CC=C(C=C6)OC7=C(C8=CC(=C7)[C@H](C(=O)N5)NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C9=CC(=C(O8)C=C9)Cl)O)N)CC(=O)N)O)O)C(=O)N2)O)F
InChI
InChI=1S/C53H46ClFN8O15/c54-31-14-24-6-12-35(31)78-37-16-25-15-36(47(37)70)77-28-9-3-22(4-10-28)46(69)44-53(76)62-43(50(73)58-20-21-1-7-26(55)8-2-21)30-17-27(64)18-34(66)39(30)29-13-23(5-11-33(29)65)41(51(74)63-44)61-52(75)42(25)60-48(71)32(19-38(56)67)59-49(72)40(57)45(24)68/h1-18,32,40-46,64-66,68-70H,19-20,57H2,(H2,56,67)(H,58,73)(H,59,72)(H,60,71)(H,61,75)(H,62,76)(H,63,74)/t32-,40+,41+,42+,43-,44-,45+,46+/m0/s1
InChIKey
SUGNGNIGQGWZRM-MVGKFRBHSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-22-(2-amino-2-oxoethyl)-15-chloro-N-[(4-fluorophenyl)methyl]-2,18,32,35,37,48-hexahydroxy-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

1088.2755 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.2828 289.6
[M+Na]+ 1111.2647 301.3
[M-H]- 1087.2682 286.1
[M+NH4]+ 1106.3093 291.7
[M+K]+ 1127.2387 282.3
[M+H-H2O]+ 1071.2728 276.6
[M+HCOO]- 1133.2737 292.3
[M+CH3COO]- 1147.2894 293.7
[M+Na-2H]- 1109.2502 292.9
[M]+ 1088.2750 304.8
[M]- 1088.2760 304.8
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.