CID 49776300

Schembl12505829

Structural Information

Molecular Formula
C45H42N4O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@]3(CC(=NO3)C4=C5C=CC=CC5=CC6=CC=CC=C64)CN2C(=O)OCC7C8=CC=CC=C8C9=CC=CC=C79
InChI
InChI=1S/C45H42N4O6/c1-2-11-37(41(50)43(52)46-29-20-21-29)47-42(51)39-24-45(23-38(48-55-45)40-30-14-5-3-12-27(30)22-28-13-4-6-15-31(28)40)26-49(39)44(53)54-25-36-34-18-9-7-16-32(34)33-17-8-10-19-35(33)36/h3-10,12-19,22,29,36-37,39H,2,11,20-21,23-26H2,1H3,(H,46,52)(H,47,51)/t37-,39-,45+/m0/s1
InChIKey
MXJOHCFCGSMASS-QQDDEUTPSA-N
Compound name
9H-fluoren-9-ylmethyl (5S,8S)-3-anthracen-9-yl-8-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

734.3104 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.31768 247.1
[M+Na]+ 757.29962 247.8
[M-H]- 733.30312 261.1
[M+NH4]+ 752.34422 244.6
[M+K]+ 773.27356 244.6
[M+H-H2O]+ 717.30766 240.0
[M+HCOO]- 779.30860 255.4
[M+CH3COO]- 793.32425 249.6
[M+Na-2H]- 755.28507 241.1
[M]+ 734.30985 252.0
[M]- 734.31095 252.0
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

patents stripe