CID 3012910

[11-[[(2s)-4-amino-2-hydroxy-butyl]-(3-aminopropyl)amino]-11-oxo-undecyl] ethyl(methyl)dispiro[[?]]carboxylate

Structural Information

Molecular Formula
C40H71N6O6
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)OCCCCCCCCCCC(=O)N(CCCN)C[C@H](CCN)O)CCC[C@H](O5)C
InChI
InChI=1S/C40H70N6O6/c1-3-33-17-11-12-22-39(52-33)28-31-19-20-34-36(40(23-14-16-30(2)51-40)44-38(43-39)46(31)34)37(49)50-27-13-9-7-5-4-6-8-10-18-35(48)45(26-15-24-41)29-32(47)21-25-42/h11,17,30-34,36,47H,3-10,12-16,18-29,41-42H2,1-2H3,(H,43,44)/p+1/t30-,31+,32+,33+,34-,36-,39+,40-/m1/s1
InChIKey
NNSMNCRZFDPDMI-FRRBCNFSSA-O
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.5435 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.55078 274.0
[M+Na]+ 754.53272 265.1
[M-H]- 730.53622 272.5
[M+NH4]+ 749.57732 269.2
[M+K]+ 770.50666 261.2
[M+H-H2O]+ 714.54076 263.8
[M+HCOO]- 776.54170 267.5
[M+CH3COO]- 790.55735 278.5
[M+Na-2H]- 752.51817 270.4
[M]+ 731.54295 265.2
[M]- 731.54405 265.2
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.