CID 454190

(4r,5s,6s)-4,7-dibenzyl-1,3-bis(3,7-dimethyloctyl)-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C39H62N2O3
SMILES
CC(C)CCCC(C)CCN1[C@@H]([C@@H]([C@H](C(N(C1=O)CCC(C)CCCC(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C39H62N2O3/c1-29(2)15-13-17-31(5)23-25-40-35(27-33-19-9-7-10-20-33)37(42)38(43)36(28-34-21-11-8-12-22-34)41(39(40)44)26-24-32(6)18-14-16-30(3)4/h7-12,19-22,29-32,35-38,42-43H,13-18,23-28H2,1-6H3/t31?,32?,35-,36?,37+,38+/m1/s1
InChIKey
NEADVOFWIFTCRZ-WRUXOCGISA-N
Compound name
(4R,5S,6S)-4,7-dibenzyl-1,3-bis(3,7-dimethyloctyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.4761 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.48338 254.8
[M+Na]+ 629.46532 251.1
[M-H]- 605.46882 257.1
[M+NH4]+ 624.50992 253.0
[M+K]+ 645.43926 250.2
[M+H-H2O]+ 589.47336 243.2
[M+HCOO]- 651.47430 259.0
[M+CH3COO]- 665.48995 264.8
[M+Na-2H]- 627.45077 241.1
[M]+ 606.47555 253.3
[M]- 606.47665 253.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.