CID 49776299

Schembl12483836

Structural Information

Molecular Formula
C44H49N5O7
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)[C@H](C(C)(C)C)NC(=O)OCC7=CC=CC=C7
InChI
InChI=1S/C44H49N5O7/c1-5-13-33(37(50)40(52)45-30-20-21-30)46-39(51)35-24-44(23-34(48-56-44)36-31-18-11-9-16-28(31)22-29-17-10-12-19-32(29)36)26-49(35)41(53)38(43(2,3)4)47-42(54)55-25-27-14-7-6-8-15-27/h6-12,14-19,22,30,33,35,38H,5,13,20-21,23-26H2,1-4H3,(H,45,52)(H,46,51)(H,47,54)/t33-,35-,38+,44+/m0/s1
InChIKey
YLOPOJQOJODZRX-IXAFWXCYSA-N
Compound name
benzyl N-[(2S)-1-[(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-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

759.3632 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.37048 257.0
[M+Na]+ 782.35242 254.0
[M-H]- 758.35592 268.8
[M+NH4]+ 777.39702 249.8
[M+K]+ 798.32636 253.7
[M+H-H2O]+ 742.36046 250.4
[M+HCOO]- 804.36140 264.6
[M+CH3COO]- 818.37705 292.0
[M+Na-2H]- 780.33787 264.4
[M]+ 759.36265 261.9
[M]- 759.36375 261.9
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