CID 16727949

C3(ca)2

Structural Information

Molecular Formula
C35H70N10O4
SMILES
CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC
InChI
InChI=1S/C35H70N10O4/c1-3-5-7-9-11-13-15-22-30(46)44-28(20-17-24-42-34(36)37)32(48)40-26-19-27-41-33(49)29(21-18-25-43-35(38)39)45-31(47)23-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3,(H,40,48)(H,41,49)(H,44,46)(H,45,47)(H4,36,37,42)(H4,38,39,43)/t28-,29-/m0/s1
InChIKey
VBDDEJMTEYABEY-VMPREFPWSA-N
Compound name
N-[(2S)-1-[3-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.55817 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.56545 253.0
[M+Na]+ 717.54739 273.9
[M-H]- 693.55089 268.8
[M+NH4]+ 712.59199 256.4
[M+K]+ 733.52133 266.2
[M+H-H2O]+ 677.55543 248.6
[M+HCOO]- 739.55637 230.8
[M+CH3COO]- 753.57202 309.7
[M+Na-2H]- 715.53284 243.8
[M]+ 694.55762 230.5
[M]- 694.55872 230.5
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.