CID 10033948

Aeruginoguanidine 98c

Structural Information

Molecular Formula
C39H67N9O15S3
SMILES
C[C@H]([C@@H](C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)NC(=O)[C@H](CCCNC(=NCC=C(C)C)N)N(C)C(=O)[C@H](CCCNC(=NC/C=C(/C)\CCC(C(=C)C)O)N)NC
InChI
InChI=1S/C39H67N9O15S3/c1-25(2)17-21-45-38(40)44-20-10-12-32(48(8)37(51)31(42-7)11-9-19-43-39(41)46-22-18-27(5)13-15-33(49)26(3)4)36(50)47-28(6)35(63-66(58,59)60)29-14-16-34(62-65(55,56)57)30(23-29)24-61-64(52,53)54/h14,16-18,23,28,31-33,35,42,49H,3,9-13,15,19-22,24H2,1-2,4-8H3,(H,47,50)(H3,40,44,45)(H3,41,43,46)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b27-18-/t28-,31+,32+,33?,35+/m1/s1
InChIKey
KCMMTAKLPUUDDC-PWVVLFCASA-N
Compound name
[4-[(1R,2R)-2-[[(2S)-2-[[(2S)-5-[[N'-[(2Z)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]carbamimidoyl]amino]-2-(methylamino)pentanoyl]-methylamino]-5-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]pentanoyl]amino]-1-sulfooxypropyl]-2-(sulfooxymethyl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

997.39185 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.399126 276.4
[M+Na]+ 1020.381068 277.5
[M-H]- 996.384574 283.3
[M+NH4]+ 1015.425673 280.4
[M+K]+ 1036.355008 270.7
[M+H-H2O]+ 980.389110 258.8
[M+HCOO]- 1042.390051 280.6
[M+CH3COO]- 1056.405701 282.9
[M+Na-2H]- 1018.366516 317.5
[M]+ 997.39130142 316.1
[M]- 997.39239858 316.1
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.