CID 5275349

3-(heptylamino)-3-[(6r)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol

Structural Information

Molecular Formula
C18H35NO5
SMILES
CCCCCCCNC(CCO)C1[C@H](C2C(O1)OC(O2)(C)C)OC
InChI
InChI=1S/C18H35NO5/c1-5-6-7-8-9-11-19-13(10-12-20)14-15(21-4)16-17(22-14)24-18(2,3)23-16/h13-17,19-20H,5-12H2,1-4H3/t13?,14?,15-,16?,17?/m1/s1
InChIKey
ZRJFMCLUHSNJSP-WALXCBACSA-N
Compound name
3-(heptylamino)-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.25153 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.25881 187.9
[M+Na]+ 368.24075 191.3
[M-H]- 344.24425 191.4
[M+NH4]+ 363.28535 203.0
[M+K]+ 384.21469 192.1
[M+H-H2O]+ 328.24879 184.0
[M+HCOO]- 390.24973 202.7
[M+CH3COO]- 404.26538 214.3
[M+Na-2H]- 366.22620 188.1
[M]+ 345.25098 194.1
[M]- 345.25208 194.1
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

No patent data available for this compound.