CID 44237192

N8,n'8-citryl-bis(spermidine)

Structural Information

Molecular Formula
C20H42N6O5
SMILES
C(CCNC(=O)CC(CC(=O)NCCCCNCCCN)(C(=O)O)O)CNCCCN
InChI
InChI=1S/C20H42N6O5/c21-7-5-11-23-9-1-3-13-25-17(27)15-20(31,19(29)30)16-18(28)26-14-4-2-10-24-12-6-8-22/h23-24,31H,1-16,21-22H2,(H,25,27)(H,26,28)(H,29,30)
InChIKey
TWSVXJTXJAEAHP-UHFFFAOYSA-N
Compound name
4-[4-(3-aminopropylamino)butylamino]-2-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.32166 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.32894 218.1
[M+Na]+ 469.31088 229.6
[M-H]- 445.31438 224.3
[M+NH4]+ 464.35548 212.1
[M+K]+ 485.28482 219.7
[M+H-H2O]+ 429.31892 210.0
[M+HCOO]- 491.31986 212.4
[M+CH3COO]- 505.33551 244.6
[M+Na-2H]- 467.29633 206.2
[M]+ 446.32111 201.8
[M]- 446.32221 201.8
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.