CID 101884819

Aeruginosin lh606

Structural Information

Molecular Formula
C29H43ClN6O6
SMILES
CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NC3CCCN3C(=N)N)O)NC(=O)[C@@H](CC4=CC(=C(C=C4)O)Cl)O
InChI
InChI=1S/C29H43ClN6O6/c1-15(2)10-20(33-27(41)24(39)12-16-5-8-23(38)19(30)11-16)28(42)36-21-14-18(37)7-6-17(21)13-22(36)26(40)34-25-4-3-9-35(25)29(31)32/h5,8,11,15,17-18,20-22,24-25,37-39H,3-4,6-7,9-10,12-14H2,1-2H3,(H3,31,32)(H,33,41)(H,34,40)/t17-,18+,20+,21-,22-,24+,25?/m0/s1
InChIKey
VTKSRNODZPGCEU-ZNLUQXHSSA-N
Compound name
(2S,3aS,6R,7aS)-N-(1-carbamimidoylpyrrolidin-2-yl)-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

606.2933 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.30058 237.6
[M+Na]+ 629.28252 232.8
[M-H]- 605.28602 240.2
[M+NH4]+ 624.32712 238.7
[M+K]+ 645.25646 231.2
[M+H-H2O]+ 589.29056 231.4
[M+HCOO]- 651.29150 238.5
[M+CH3COO]- 665.30715 267.5
[M+Na-2H]- 627.26797 245.7
[M]+ 606.29275 230.5
[M]- 606.29385 230.5
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.