CID 10486135

Aeruginoguanidine 98-a

Structural Information

Molecular Formula
C39H67N9O14S3
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)N)NC
InChI
InChI=1S/C39H67N9O14S3/c1-26(2)12-9-13-28(5)19-23-46-39(41)43-20-10-14-32(42-7)37(50)48(8)33(15-11-21-44-38(40)45-22-18-27(3)4)36(49)47-29(6)35(62-65(57,58)59)30-16-17-34(61-64(54,55)56)31(24-30)25-60-63(51,52)53/h12,16-19,24,29,32-33,35,42H,9-11,13-15,20-23,25H2,1-8H3,(H,47,49)(H3,40,44,45)(H3,41,43,46)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b28-19-/t29-,32+,33+,35+/m1/s1
InChIKey
FZNIATZASYIKQE-KRJWMNQKSA-N
Compound name
[4-[(1R,2R)-2-[[(2S)-2-[[(2S)-5-[[N'-[(2Z)-3,7-dimethylocta-2,6-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

2
Patents

981.397 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.40428 275.4
[M+Na]+ 1004.3862 277.4
[M-H]- 980.38972 281.8
[M+NH4]+ 999.43082 279.6
[M+K]+ 1020.3602 270.0
[M+H-H2O]+ 964.39426 258.1
[M+HCOO]- 1026.3952 279.9
[M+CH3COO]- 1040.4109 282.2
[M+Na-2H]- 1002.3717 315.9
[M]+ 981.39645 316.2
[M]- 981.39755 316.2
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

patents stripe