CID 24978585

Gt

Structural Information

Molecular Formula
C22H40N6O3
SMILES
CC1=CN(N=N1)[C@@H]([C@@H](C)O)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2
InChI
InChI=1S/C22H40N6O3/c1-18-17-28(26-25-18)21(19(2)29)22(31)24-12-10-8-6-4-3-5-7-9-11-20(30)27-15-13-23-14-16-27/h17,19,21,23,29H,3-16H2,1-2H3,(H,24,31)/t19-,21+/m1/s1
InChIKey
AWRVUNQNVZTGLS-CTNGQTDRSA-N
Compound name
(2S,3R)-3-hydroxy-2-(4-methyltriazol-1-yl)-N-(11-oxo-11-piperazin-1-ylundecyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

436.3162 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.32348 209.7
[M+Na]+ 459.30542 208.0
[M-H]- 435.30892 205.1
[M+NH4]+ 454.35002 211.7
[M+K]+ 475.27936 203.8
[M+H-H2O]+ 419.31346 197.9
[M+HCOO]- 481.31440 216.5
[M+CH3COO]- 495.33005 228.3
[M+Na-2H]- 457.29087 203.5
[M]+ 436.31565 207.0
[M]- 436.31675 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe