CID 462338

Substituted cyclic urea 51

Structural Information

Molecular Formula
C21H38N2O3
SMILES
CC(C)C[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2CC2)CC3CC3)CC(C)C)O)O
InChI
InChI=1S/C21H38N2O3/c1-13(2)9-17-19(24)20(25)18(10-14(3)4)23(12-16-7-8-16)21(26)22(17)11-15-5-6-15/h13-20,24-25H,5-12H2,1-4H3/t17-,18-,19+,20+/m1/s1
InChIKey
WVVSZAZDAIVXOJ-ZRNYENFQSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis(2-methylpropyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.28824 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.29552 182.6
[M+Na]+ 389.27746 185.0
[M-H]- 365.28096 187.1
[M+NH4]+ 384.32206 182.0
[M+K]+ 405.25140 184.5
[M+H-H2O]+ 349.28550 175.5
[M+HCOO]- 411.28644 191.4
[M+CH3COO]- 425.30209 225.7
[M+Na-2H]- 387.26291 175.8
[M]+ 366.28769 183.2
[M]- 366.28879 183.2
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.