CID 10078408

221227-05-0

Structural Information

Molecular Formula
C34H62N8O7
SMILES
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C34H62N8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(44)39-24-30(45)40-25(20-21-28(35)43)32(47)42-23-16-18-27(42)31(46)41-26(33(48)49)17-15-22-38-34(36)37/h25-27H,2-24H2,1H3,(H2,35,43)(H,39,44)(H,40,45)(H,41,46)(H,48,49)(H4,36,37,38)/t25-,26-,27-/m0/s1
InChIKey
IHRKJQSLKLYWBQ-QKDODKLFSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-(hexadecanoylamino)acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2179
Patents

694.4741 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.48138 246.3
[M+Na]+ 717.46332 266.7
[M-H]- 693.46682 261.5
[M+NH4]+ 712.50792 254.3
[M+K]+ 733.43726 257.7
[M+H-H2O]+ 677.47136 245.6
[M+HCOO]- 739.47230 229.9
[M+CH3COO]- 753.48795 297.2
[M+Na-2H]- 715.44877 290.5
[M]+ 694.47355 230.1
[M]- 694.47465 230.1
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

patents stripe