CID 73351990

Aeruginosin ky608

Structural Information

Molecular Formula
C29H45ClN6O6
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)O)Cl)O
InChI
InChI=1S/C29H45ClN6O6/c1-3-16(2)25(35-27(41)24(39)13-17-6-9-23(38)20(30)12-17)28(42)36-21-15-19(37)8-7-18(21)14-22(36)26(40)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-39H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t16-,18-,19+,21-,22-,24-,25+/m0/s1
InChIKey
SDGIBJVOLGWMJS-XQQHUQLZSA-N
Compound name
(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.3089 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.31618 242.2
[M+Na]+ 631.29812 237.5
[M-H]- 607.30162 242.8
[M+NH4]+ 626.34272 243.1
[M+K]+ 647.27206 236.2
[M+H-H2O]+ 591.30616 235.1
[M+HCOO]- 653.30710 246.9
[M+CH3COO]- 667.32275 273.4
[M+Na-2H]- 629.28357 255.1
[M]+ 608.30835 238.2
[M]- 608.30945 238.2
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.