CID 146683739

Aeruginosin nol1

Structural Information

Molecular Formula
C26H40N6O6
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2[C@@H](C[C@H]3[C@@H]2CC(CC3)O)C(=O)NC(CCCN=C(N)N)CO
InChI
InChI=1S/C26H40N6O6/c1-15(34)30-21(11-16-4-7-19(35)8-5-16)25(38)32-22-13-20(36)9-6-17(22)12-23(32)24(37)31-18(14-33)3-2-10-29-26(27)28/h4-5,7-8,17-18,20-23,33,35-36H,2-3,6,9-14H2,1H3,(H,30,34)(H,31,37)(H4,27,28,29)/t17-,18?,20?,21-,22-,23-/m0/s1
InChIKey
KOYXPKZSNNFPER-CUTKURBCSA-N
Compound name
(2S,3aS,7aS)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-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

532.3009 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.30818 221.4
[M+Na]+ 555.29012 216.6
[M-H]- 531.29362 221.9
[M+NH4]+ 550.33472 224.0
[M+K]+ 571.26406 216.2
[M+H-H2O]+ 515.29816 212.7
[M+HCOO]- 577.29910 232.0
[M+CH3COO]- 591.31475 259.6
[M+Na-2H]- 553.27557 213.5
[M]+ 532.30035 213.8
[M]- 532.30145 213.8
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

No patent data available for this compound.