CID 155802453

Aeruginoside 126a

Structural Information

Molecular Formula
C36H54N6O9
SMILES
CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCC3=CCN(C3)C(=N)N)OC4C(C(C(CO4)O)O)O)NC(=O)[C@@H](CC5=CC=CC=C5)O
InChI
InChI=1S/C36H54N6O9/c1-20(2)14-25(40-33(48)28(43)15-21-6-4-3-5-7-21)34(49)42-26-17-24(51-35-31(46)30(45)29(44)19-50-35)9-8-23(26)16-27(42)32(47)39-12-10-22-11-13-41(18-22)36(37)38/h3-7,11,20,23-31,35,43-46H,8-10,12-19H2,1-2H3,(H3,37,38)(H,39,47)(H,40,48)/t23-,24+,25+,26-,27-,28+,29?,30?,31?,35?/m0/s1
InChIKey
ZLUQPKGCJYFQGT-YJVKJUGDSA-N
Compound name
(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-6-(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

1
References

0
Patents

714.3952 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.40248 261.4
[M+Na]+ 737.38442 261.8
[M-H]- 713.38792 259.4
[M+NH4]+ 732.42902 262.6
[M+K]+ 753.35836 265.2
[M+H-H2O]+ 697.39246 241.8
[M+HCOO]- 759.39340 263.5
[M+CH3COO]- 773.40905 266.6
[M+Na-2H]- 735.36987 281.9
[M]+ 714.39465 284.1
[M]- 714.39575 284.1
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.