CID 147915

Eremomycin aglycone

Structural Information

Molecular Formula
C53H53ClN8O17
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](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)O)O)Cl)O)NC
InChI
InChI=1S/C53H53ClN8O17/c1-20(2)12-30(56-3)47(70)61-43-45(68)23-7-11-34(29(54)14-23)79-36-16-24-15-35(46(36)69)78-26-8-4-21(5-9-26)44(67)42-52(75)60-41(53(76)77)28-17-25(63)18-33(65)38(28)27-13-22(6-10-32(27)64)39(49(72)62-42)59-50(73)40(24)58-48(71)31(19-37(55)66)57-51(43)74/h4-11,13-18,20,30-31,39-45,56,63-65,67-69H,12,19H2,1-3H3,(H2,55,66)(H,57,74)(H,58,71)(H,59,73)(H,60,75)(H,61,70)(H,62,72)(H,76,77)/t30-,31+,39-,40-,41+,42+,43-,44-,45-/m1/s1
InChIKey
RWFDKJBPMLNBSI-GAZOPBORSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

1108.3218 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.3291 292.2
[M+Na]+ 1131.3110 302.5
[M-H]- 1107.3145 288.9
[M+NH4]+ 1126.3556 293.9
[M+K]+ 1147.2850 283.5
[M+H-H2O]+ 1091.3191 278.7
[M+HCOO]- 1153.3200 294.3
[M+CH3COO]- 1167.3357 295.7
[M+Na-2H]- 1129.2965 296.0
[M]+ 1108.3213 306.1
[M]- 1108.3223 306.1
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