CID 15954293

Pehmb-a

Structural Information

Molecular Formula
C25H50N14
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=NCCN=C(N)NC(=NCCCCCCN=C(N)NC(=NCCN)N)N)N
InChI
InChI=1S/C25H50N14/c26-5-8-34-22(29)37-20(27)32-6-3-1-2-4-7-33-21(28)38-23(30)35-9-10-36-24(31)39-25-14-17-11-18(15-25)13-19(12-17)16-25/h17-19H,1-16,26H2,(H3,31,36,39)(H5,27,29,32,34,37)(H5,28,30,33,35,38)
InChIKey
LUTSWBCQROPXLR-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-2-[2-[[amino-[[N'-[6-[[amino-[[N'-(2-aminoethyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]amino]methylidene]amino]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.43427 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.44155 182.2
[M+Na]+ 569.42349 179.4
[M-H]- 545.42699 175.8
[M+NH4]+ 564.46809 183.5
[M+K]+ 585.39743 191.1
[M+H-H2O]+ 529.43153 170.2
[M+HCOO]- 591.43247 185.8
[M+CH3COO]- 605.44812 190.4
[M+Na-2H]- 567.40894 225.2
[M]+ 546.43372 215.4
[M]- 546.43482 215.4
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.