CID 3009309

167826-30-4

Structural Information

Molecular Formula
C33H50N6O5
SMILES
CNC(=O)NCCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCNC(=O)NC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C33H50N6O5/c1-34-31(42)36-19-11-5-13-21-38-27(23-25-15-7-3-8-16-25)29(40)30(41)28(24-26-17-9-4-10-18-26)39(33(38)44)22-14-6-12-20-37-32(43)35-2/h3-4,7-10,15-18,27-30,40-41H,5-6,11-14,19-24H2,1-2H3,(H2,34,36,42)(H2,35,37,43)/t27-,28-,29+,30+/m1/s1
InChIKey
OYNFRQIQIBKTHH-XAZDILKDSA-N
Compound name
1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamoylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3843 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.39158 253.9
[M+Na]+ 633.37352 250.1
[M-H]- 609.37702 257.6
[M+NH4]+ 628.41812 250.9
[M+K]+ 649.34746 252.2
[M+H-H2O]+ 593.38156 240.1
[M+HCOO]- 655.38250 266.4
[M+CH3COO]- 669.39815 268.6
[M+Na-2H]- 631.35897 247.9
[M]+ 610.38375 250.1
[M]- 610.38485 250.1
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.