CID 9984977

Refchem:925365

Structural Information

Molecular Formula
C27H45N6O6
SMILES
CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H](CCCN1)C(=O)N[C@H](C2=CC=[N+]3N2CCCC3C(=O)O)[C@@H](C)CC
InChI
InChI=1S/C27H44N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)33-21(11-8-14-28-33)25(35)29-24(18(3)5-2)20-13-16-32-22(27(37)38)12-9-15-31(20)32/h13,16,18-19,21-22,24,28H,4-12,14-15,17H2,1-3H3,(H3-,29,30,34,35,37,38,39)/p+1/t18-,19+,21-,22?,24-/m0/s1
InChIKey
XRVWEWLMRRABGU-KPULBDBGSA-O
Compound name
1-[(1S,2S)-1-[[(3S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-4-ium-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

549.3401 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.34738 227.6
[M+Na]+ 572.32932 221.9
[M-H]- 548.33282 223.9
[M+NH4]+ 567.37392 225.6
[M+K]+ 588.30326 214.4
[M+H-H2O]+ 532.33736 220.7
[M+HCOO]- 594.33830 228.3
[M+CH3COO]- 608.35395 243.9
[M+Na-2H]- 570.31477 221.1
[M]+ 549.33955 220.2
[M]- 549.34065 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.