CID 9988024

Arylomycin a2

Structural Information

Molecular Formula
C42H60N6O11
SMILES
C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O
InChI
InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31+,32-,37+/m1/s1
InChIKey
YFSXYWAZCKMYJN-JBBOGOJTSA-N
Compound name
(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(10-methylundecanoyl)amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

148
Patents

824.432 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.43928 293.3
[M+Na]+ 847.42122 294.2
[M-H]- 823.42472 292.0
[M+NH4]+ 842.46582 293.5
[M+K]+ 863.39516 278.1
[M+H-H2O]+ 807.42926 266.3
[M+HCOO]- 869.43020 293.8
[M+CH3COO]- 883.44585 296.3
[M+Na-2H]- 845.40667 316.4
[M]+ 824.43145 321.3
[M]- 824.43255 321.3
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