CID 139590550

Aeruginosin tr642

Structural Information

Molecular Formula
C32H46N6O8
SMILES
CC[C@H](C)[C@H](C(=O)N1[C@@H]2C[C@@H](CC[C@@H]2C[C@@H]1C(=O)NC3CC=CN(C3O)C(=N)N)OC(=O)C)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C32H46N6O8/c1-4-17(2)27(36-29(43)26(41)14-19-7-10-21(40)11-8-19)31(45)38-24-16-22(46-18(3)39)12-9-20(24)15-25(38)28(42)35-23-6-5-13-37(30(23)44)32(33)34/h5,7-8,10-11,13,17,20,22-27,30,40-41,44H,4,6,9,12,14-16H2,1-3H3,(H3,33,34)(H,35,42)(H,36,43)/t17-,20+,22+,23?,24+,25+,26+,27+,30?/m0/s1
InChIKey
IPAUUKVDEGTVSH-GRAMBCKYSA-N
Compound name
[(2R,3aR,6R,7aR)-2-[(1-carbamimidoyl-2-hydroxy-3,4-dihydro-2H-pyridin-3-yl)carbamoyl]-1-[(2R,3S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.3377 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.34498 245.3
[M+Na]+ 665.32692 246.3
[M-H]- 641.33042 243.3
[M+NH4]+ 660.37152 246.6
[M+K]+ 681.30086 243.4
[M+H-H2O]+ 625.33496 224.3
[M+HCOO]- 687.33590 247.8
[M+CH3COO]- 701.35155 278.2
[M+Na-2H]- 663.31237 268.4
[M]+ 642.33715 271.3
[M]- 642.33825 271.3
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

No patent data available for this compound.