CID 3086051

Bacillomycin

Structural Information

Molecular Formula
C45H68N10O15
SMILES
CCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CO)CCC(=O)O)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
InChI
InChI=1S/C45H68N10O15/c1-3-4-5-6-7-8-10-26-20-36(61)49-30(21-34(46)59)41(66)51-29(19-25-12-14-27(58)15-13-25)40(65)52-31(22-35(47)60)45(70)55-18-9-11-33(55)43(68)50-28(16-17-37(62)63)39(64)53-32(23-56)42(67)54-38(24(2)57)44(69)48-26/h12-15,24,26,28-33,38,56-58H,3-11,16-23H2,1-2H3,(H2,46,59)(H2,47,60)(H,48,69)(H,49,61)(H,50,68)(H,51,66)(H,52,65)(H,53,64)(H,54,67)(H,62,63)/t24-,26?,28+,29-,30+,31-,32-,33+,38+/m1/s1
InChIKey
VLKSXJAPRDAENT-OWGHDAAGSA-N
Compound name
3-[(3R,6R,9S,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-16-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-13-octyl-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

57
References

769
Patents

988.4866 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.49388 305.6
[M+Na]+ 1011.4758 311.0
[M+NH4]+ 1006.5204 309.9
[M+K]+ 1027.4498 308.1
[M-H]- 987.47932 304.5
[M+Na-2H]- 1009.4613 318.1
[M]+ 988.48605 308.8
[M]- 988.48715 308.8
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