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]+ 998.39913 276.4
[M+Na]+ 1020.3811 277.5
[M-H]- 996.38457 283.3
[M+NH4]+ 1015.4257 280.4
[M+K]+ 1036.3550 270.7
[M+H-H2O]+ 980.38911 258.8
[M+HCOO]- 1042.3901 280.6
[M+CH3COO]- 1056.4057 282.9
[M+Na-2H]- 1018.3665 317.5
[M]+ 997.39130 316.1
[M]- 997.39240 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.