CID 5275358

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

Structural Information

Molecular Formula
C33H57NO5
SMILES
CCCCCCCCCCCCCCCCNC(CCO)C1[C@H](C2C(O1)OC(O2)(C)C)OCC3=CC=CC=C3
InChI
InChI=1S/C33H57NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-34-28(23-25-35)29-30(36-26-27-21-18-17-19-22-27)31-32(37-29)39-33(2,3)38-31/h17-19,21-22,28-32,34-35H,4-16,20,23-26H2,1-3H3/t28?,29?,30-,31?,32?/m1/s1
InChIKey
KYHYVTHTAZTGHX-DKVYFDQVSA-N
Compound name
3-[(6R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.42365 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.43093 247.2
[M+Na]+ 570.41287 245.1
[M-H]- 546.41637 251.6
[M+NH4]+ 565.45747 253.3
[M+K]+ 586.38681 242.8
[M+H-H2O]+ 530.42091 239.9
[M+HCOO]- 592.42185 258.2
[M+CH3COO]- 606.43750 253.3
[M+Na-2H]- 568.39832 241.1
[M]+ 547.42310 255.8
[M]- 547.42420 255.8
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.