CID 5311147

Gv 150013x

Structural Information

Molecular Formula
C33H34N4O3
SMILES
C1C2CC3CC1CC(C2)(C3)CN4C5=CC=CC=C5N(C(=O)[C@@H](C4=O)NC(=O)NC6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)/t22?,23?,24?,29-,33?/m1/s1
InChIKey
RZERRLOTRSJIAW-NEPGVILWSA-N
Compound name
1-[(3R)-1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

2
Patents

534.26306 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.27034 219.1
[M+Na]+ 557.25228 219.2
[M-H]- 533.25578 221.9
[M+NH4]+ 552.29688 227.7
[M+K]+ 573.22622 214.7
[M+H-H2O]+ 517.26032 206.3
[M+HCOO]- 579.26126 220.3
[M+CH3COO]- 593.27691 221.2
[M+Na-2H]- 555.23773 225.0
[M]+ 534.26251 214.1
[M]- 534.26361 214.1
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.