CID 3009299

152928-72-8

Structural Information

Molecular Formula
C31H46N2O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCCO)CCCCCCO)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C31H46N2O5/c34-21-13-3-1-11-19-32-27(23-25-15-7-5-8-16-25)29(36)30(37)28(24-26-17-9-6-10-18-26)33(31(32)38)20-12-2-4-14-22-35/h5-10,15-18,27-30,34-37H,1-4,11-14,19-24H2/t27-,28-,29+,30+/m1/s1
InChIKey
LUWZWPBFBGGXGY-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.3407 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.34798 233.5
[M+Na]+ 549.32992 232.6
[M-H]- 525.33342 234.4
[M+NH4]+ 544.37452 233.4
[M+K]+ 565.30386 231.0
[M+H-H2O]+ 509.33796 221.9
[M+HCOO]- 571.33890 241.2
[M+CH3COO]- 585.35455 240.4
[M+Na-2H]- 547.31537 226.5
[M]+ 526.34015 230.7
[M]- 526.34125 230.7
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.