CID 395756

[16-[4-aminobutyl(3-aminopropyl)amino]-16-oxo-hexadecyl] ethyl(methyl)dispiro[[?]]carboxylate

Structural Information

Molecular Formula
C45H81N6O5
SMILES
CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4[N+]3=C(N2)N[C@]5([C@H]4C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCCN)CCCN)CCC[C@H](O5)C
InChI
InChI=1S/C45H80N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h16,24,36-39,41H,3-15,17-23,25-35,46-47H2,1-2H3,(H,48,49)/p+1/t36-,37+,38+,39-,41-,44+,45-/m1/s1
InChIKey
VTJKGZFFFMXPGP-COYUCOOOSA-O
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

785.62683 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.63411 290.5
[M+Na]+ 808.61605 280.2
[M-H]- 784.61955 288.9
[M+NH4]+ 803.66065 284.2
[M+K]+ 824.58999 274.3
[M+H-H2O]+ 768.62409 278.7
[M+HCOO]- 830.62503 284.3
[M+CH3COO]- 844.64068 289.8
[M+Na-2H]- 806.60150 282.9
[M]+ 785.62628 283.4
[M]- 785.62738 283.4
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.