CID 6476772

Nsc722040

Structural Information

Molecular Formula
C20H38N2
SMILES
C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1NCCNC3CCCCCCC3
InChI
InChI=1S/C20H38N2/c1-15-18-13-16(20(18,2)3)14-19(15)22-12-11-21-17-9-7-5-4-6-8-10-17/h15-19,21-22H,4-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
InChIKey
AZJDBVFLIBJIPI-UKBAYJJMSA-N
Compound name
N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

306.3035 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.31078 178.3
[M+Na]+ 329.29272 179.5
[M-H]- 305.29622 178.4
[M+NH4]+ 324.33732 184.5
[M+K]+ 345.26666 179.9
[M+H-H2O]+ 289.30076 172.0
[M+HCOO]- 351.30170 181.9
[M+CH3COO]- 365.31735 180.0
[M+Na-2H]- 327.27817 176.9
[M]+ 306.30295 180.0
[M]- 306.30405 180.0
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