CID 3084738

Antibiotic em49

Structural Information

Molecular Formula
C49H93N13O10
SMILES
CCC(C)CCCCC(CC(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCN)CCN)CC(C)C)CC(C)C)CCN)CCN)CC(C)C)O
InChI
InChI=1S/C49H93N13O10/c1-9-31(8)12-10-11-13-32(63)27-41(64)55-37-18-23-54-42(65)38(24-28(2)3)60-45(68)35(16-21-52)56-44(67)34(15-20-51)59-48(71)39(25-29(4)5)62-49(72)40(26-30(6)7)61-46(69)36(17-22-53)57-43(66)33(14-19-50)58-47(37)70/h28-40,63H,9-27,50-53H2,1-8H3,(H,54,65)(H,55,64)(H,56,67)(H,57,66)(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,72)/t31?,32?,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
XXJAQSYTQPWWKU-QVRBQHTBSA-N
Compound name
3-hydroxy-8-methyl-N-[(3S,6S,9S,12S,15S,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]decanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

7
Patents

1023.71686 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.7241 320.1
[M+Na]+ 1046.7061 316.7
[M-H]- 1022.7096 306.1
[M+NH4]+ 1041.7507 313.8
[M+K]+ 1062.6800 298.1
[M+H-H2O]+ 1006.7141 286.1
[M+HCOO]- 1068.7151 313.3
[M+CH3COO]- 1082.7307 315.1
[M+Na-2H]- 1044.6915 330.8
[M]+ 1023.7163 323.2
[M]- 1023.7174 323.2
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