CID 146683926

Aeruginosin ky642

Structural Information

Molecular Formula
C29H44Cl2N6O6
SMILES
CC[C@H](C)[C@H](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)Cl)O)Cl)O
InChI
InChI=1S/C29H44Cl2N6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)/t15-,17-,18+,21-,22-,23-,24+/m0/s1
InChIKey
ONDJEXZMKGTDJV-UCASTMKVSA-N
Compound name
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R,3S)-2-[[(2S)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-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

642.26996 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.27724 247.9
[M+Na]+ 665.25918 244.7
[M-H]- 641.26268 248.6
[M+NH4]+ 660.30378 248.7
[M+K]+ 681.23312 242.6
[M+H-H2O]+ 625.26722 242.4
[M+HCOO]- 687.26816 248.3
[M+CH3COO]- 701.28381 277.5
[M+Na-2H]- 663.24463 248.1
[M]+ 642.26941 246.3
[M]- 642.27051 246.3
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.