CID 9988341

Aeruginoguanidine 98b

Structural Information

Molecular Formula
C34H59N9O14S3
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](CCCN=C(N)N)N(C)C(=O)[C@H](CCCNC(=NC/C=C(/C)\CCC=C(C)C)N)NC
InChI
InChI=1S/C34H59N9O14S3/c1-22(2)10-7-11-23(3)16-19-41-34(37)40-18-8-12-27(38-5)32(45)43(6)28(13-9-17-39-33(35)36)31(44)42-24(4)30(57-60(52,53)54)25-14-15-29(56-59(49,50)51)26(20-25)21-55-58(46,47)48/h10,14-16,20,24,27-28,30,38H,7-9,11-13,17-19,21H2,1-6H3,(H,42,44)(H4,35,36,39)(H3,37,40,41)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b23-16-/t24-,27+,28+,30+/m1/s1
InChIKey
IHRXSAMVVJTBKE-JDFJJDLRSA-N
Compound name
[4-[(1R,2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-[[N'-[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamimidoyl]amino]-2-(methylamino)pentanoyl]-methylamino]pentanoyl]amino]-1-sulfooxypropyl]-2-(sulfooxymethyl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

913.33435 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.34163 265.9
[M+Na]+ 936.32357 268.2
[M-H]- 912.32707 271.5
[M+NH4]+ 931.36817 270.0
[M+K]+ 952.29751 261.9
[M+H-H2O]+ 896.33161 249.2
[M+HCOO]- 958.33255 270.5
[M+CH3COO]- 972.34820 273.1
[M+Na-2H]- 934.30902 305.1
[M]+ 913.33380 305.6
[M]- 913.33490 305.6
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.