CID 155802079

Aeruginosin 748a

Structural Information

Molecular Formula
C36H53ClN6O9
SMILES
CC(C)[C@H]([C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCC3=CCN(C3)C(=N)N)O[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)NC(=O)[C@@H](CC5=CC=CC=C5)O)Cl
InChI
InChI=1S/C36H53ClN6O9/c1-19(2)28(37)29(41-33(49)26(44)14-20-6-4-3-5-7-20)34(50)43-24-16-23(52-35-31(47)30(46)27(45)18-51-35)9-8-22(24)15-25(43)32(48)40-12-10-21-11-13-42(17-21)36(38)39/h3-7,11,19,22-31,35,44-47H,8-10,12-18H2,1-2H3,(H3,38,39)(H,40,48)(H,41,49)/t22-,23+,24-,25-,26+,27+,28+,29+,30-,31+,35+/m0/s1
InChIKey
GZXHMSCKGJEQRD-ZVMVZCEHSA-N
Compound name
(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-1-[(2S,3R)-3-chloro-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-6-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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

748.35626 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.36354 251.1
[M+Na]+ 771.34548 251.8
[M-H]- 747.34898 250.2
[M+NH4]+ 766.39008 252.8
[M+K]+ 787.31942 254.8
[M+H-H2O]+ 731.35352 231.8
[M+HCOO]- 793.35446 253.8
[M+CH3COO]- 807.37011 257.2
[M+Na-2H]- 769.33093 273.9
[M]+ 748.35571 275.9
[M]- 748.35681 275.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.