CID 471480

Sc120

Structural Information

Molecular Formula
C35H36N2O7
SMILES
C1CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5)O)O)CC6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C35H36N2O7/c38-33-27(15-25-11-13-29-31(17-25)43-21-41-29)36(19-23-7-3-1-4-8-23)35(40)37(20-24-9-5-2-6-10-24)28(34(33)39)16-26-12-14-30-32(18-26)44-22-42-30/h1,3-5,7-14,17-18,27-28,33-34,38-39H,2,6,15-16,19-22H2/t27-,28-,33+,34+/m1/s1
InChIKey
UBYJHLZIQHZCGK-RJNBBFARSA-N
Compound name
(4R,5S,6S,7R)-4,7-bis(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(cyclohexa-1,5-dien-1-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

596.25226 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.25954 242.7
[M+Na]+ 619.24148 245.5
[M-H]- 595.24498 257.4
[M+NH4]+ 614.28608 240.7
[M+K]+ 635.21542 247.0
[M+H-H2O]+ 579.24952 233.7
[M+HCOO]- 641.25046 247.7
[M+CH3COO]- 655.26611 246.8
[M+Na-2H]- 617.22693 234.6
[M]+ 596.25171 240.5
[M]- 596.25281 240.5
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

patents stripe