CID 11534974

Bdbm9697

Structural Information

Molecular Formula
C40H53N5O7
SMILES
CCCC(C(=O)C(=O)NCC(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]2CC3=C4CN2C(=O)[C@@H](NC(=O)CCCCCCOC(=C4)C=C3)C5CCCCC5
InChI
InChI=1S/C40H53N5O7/c1-2-13-32(37(48)39(50)42-25-35(47)41-24-27-14-7-5-8-15-27)43-38(49)33-23-29-19-20-31-22-30(29)26-45(33)40(51)36(28-16-9-6-10-17-28)44-34(46)18-11-3-4-12-21-52-31/h5,7-8,14-15,19-20,22,28,32-33,36H,2-4,6,9-13,16-18,21,23-26H2,1H3,(H,41,47)(H,42,50)(H,43,49)(H,44,46)/t32?,33-,36-/m0/s1
InChIKey
NKGFEACAPRMRSA-OREWIGCKSA-N
Compound name
(3S,18S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.3945 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.40178 254.5
[M+Na]+ 738.38372 244.1
[M-H]- 714.38722 252.1
[M+NH4]+ 733.42832 243.9
[M+K]+ 754.35766 244.0
[M+H-H2O]+ 698.39176 246.2
[M+HCOO]- 760.39270 250.3
[M+CH3COO]- 774.40835 283.1
[M+Na-2H]- 736.36917 248.6
[M]+ 715.39395 241.9
[M]- 715.39505 241.9
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.