CID 509530

Eremomycin aglycone hexapeptide

Structural Information

Molecular Formula
C46H40ClN7O16
SMILES
C1=CC2=CC=C1[C@H]([C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)N)O)Cl)O)O2)O)C(=O)O)O
InChI
InChI=1S/C46H40ClN7O16/c47-24-10-18-4-8-28(24)70-30-12-19-11-29(40(30)61)69-21-5-1-16(2-6-21)39(60)37-45(66)53-36(46(67)68)23-13-20(55)14-27(57)32(23)22-9-17(3-7-26(22)56)34(43(64)54-37)52-44(65)35(19)51-41(62)25(15-31(48)58)50-42(63)33(49)38(18)59/h1-14,25,33-39,55-57,59-61H,15,49H2,(H2,48,58)(H,50,63)(H,51,62)(H,52,65)(H,53,66)(H,54,64)(H,67,68)/t25-,33+,34+,35+,36-,37-,38+,39+/m0/s1
InChIKey
ZUXYELXLKGTWOK-WZRYFPGASA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-22-(2-amino-2-oxoethyl)-15-chloro-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

981.222 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.22928 283.0
[M+Na]+ 1004.2112 294.1
[M-H]- 980.21472 278.7
[M+NH4]+ 999.25582 284.7
[M+K]+ 1020.1852 275.1
[M+H-H2O]+ 964.21926 270.4
[M+HCOO]- 1026.2202 285.4
[M+CH3COO]- 1040.2359 287.1
[M+Na-2H]- 1002.1967 284.2
[M]+ 981.22145 295.4
[M]- 981.22255 295.4
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

patents stripe