CID 10101473

Aeruginosin 102 b

Structural Information

Molecular Formula
C33H44N6O11S
SMILES
C1C[C@H](C(N(C1)C(=N)N)O)NC(=O)C2CC3CCC(CC3N2C(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=C(C=C5)OS(=O)(=O)O)O)O
InChI
InChI=1S/C33H44N6O11S/c34-33(35)38-13-1-2-24(31(38)45)36-29(43)27-16-20-7-10-22(41)17-26(20)39(27)32(46)25(14-18-3-8-21(40)9-4-18)37-30(44)28(42)15-19-5-11-23(12-6-19)50-51(47,48)49/h3-6,8-9,11-12,20,22,24-28,31,40-42,45H,1-2,7,10,13-17H2,(H3,34,35)(H,36,43)(H,37,44)(H,47,48,49)/t20?,22?,24-,25-,26?,27?,28-,31?/m1/s1
InChIKey
GIQUSRUOIKSAJD-PEBUMYOCSA-N
Compound name
[4-[(2R)-3-[[(2R)-1-[2-[[(3R)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

732.2789 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.28618 251.1
[M+Na]+ 755.26812 254.3
[M-H]- 731.27162 249.3
[M+NH4]+ 750.31272 253.0
[M+K]+ 771.24206 251.0
[M+H-H2O]+ 715.27616 230.5
[M+HCOO]- 777.27710 254.1
[M+CH3COO]- 791.29275 257.5
[M+Na-2H]- 753.25357 272.6
[M]+ 732.27835 277.2
[M]- 732.27945 277.2
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

No patent data available for this compound.