CID 171990287

Aeruginosin 574

Structural Information

Molecular Formula
C29H46N6O6
SMILES
CC(C)CC(C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C29H46N6O6/c1-17(2)13-22(34-27(40)25(38)14-18-5-8-20(36)9-6-18)28(41)35-23-16-21(37)10-7-19(23)15-24(35)26(39)32-11-3-4-12-33-29(30)31/h5-6,8-9,17,19,21-25,36-38H,3-4,7,10-16H2,1-2H3,(H,32,39)(H,34,40)(H4,30,31,33)/t19-,21+,22?,23-,24-,25+/m0/s1
InChIKey
GEJSPJYQPAGILA-YVILNOIMSA-N
Compound name
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.3479 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.35518 234.0
[M+Na]+ 597.33712 227.5
[M-H]- 573.34062 234.0
[M+NH4]+ 592.38172 234.7
[M+K]+ 613.31106 227.6
[M+H-H2O]+ 557.34516 225.2
[M+HCOO]- 619.34610 242.6
[M+CH3COO]- 633.36175 269.0
[M+Na-2H]- 595.32257 263.0
[M]+ 574.34735 226.8
[M]- 574.34845 226.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.