CID 139584554

Aeruginosin da495b

Structural Information

Molecular Formula
C24H34ClN3O6
SMILES
CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)N)O)NC(=O)[C@@H](CC3=CC(=C(C=C3)O)Cl)O
InChI
InChI=1S/C24H34ClN3O6/c1-12(2)7-17(27-23(33)21(31)9-13-3-6-20(30)16(25)8-13)24(34)28-18-11-15(29)5-4-14(18)10-19(28)22(26)32/h3,6,8,12,14-15,17-19,21,29-31H,4-5,7,9-11H2,1-2H3,(H2,26,32)(H,27,33)/t14-,15+,17+,18-,19-,21+/m0/s1
InChIKey
JEQFQALMOOSYPM-ICVGXQTJSA-N
Compound name
(2S,3aS,6R,7aS)-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-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

495.21362 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.22090 214.8
[M+Na]+ 518.20284 214.5
[M-H]- 494.20634 215.3
[M+NH4]+ 513.24744 220.8
[M+K]+ 534.17678 211.4
[M+H-H2O]+ 478.21088 209.1
[M+HCOO]- 540.21182 217.6
[M+CH3COO]- 554.22747 241.8
[M+Na-2H]- 516.18829 204.4
[M]+ 495.21307 211.5
[M]- 495.21417 211.5
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.