CID 15956024

Bdbm9760

Structural Information

Molecular Formula
C39H57N7O7
SMILES
CC(C)(C)NC(=O)N[C@@H](C1CCCCC1)C(=O)N2[C@@H](C3CCC2C3)C(=O)NC(CC4CC4)C(=O)C(=O)NCC(=O)N[C@@H](C5=CC=CC=C5)C(=O)N(C)C
InChI
InChI=1S/C39H57N7O7/c1-39(2,3)44-38(53)43-31(25-14-10-7-11-15-25)37(52)46-27-19-18-26(21-27)32(46)34(49)41-28(20-23-16-17-23)33(48)35(50)40-22-29(47)42-30(36(51)45(4)5)24-12-8-6-9-13-24/h6,8-9,12-13,23,25-28,30-32H,7,10-11,14-22H2,1-5H3,(H,40,50)(H,41,49)(H,42,47)(H2,43,44,53)/t26?,27?,28?,30-,31-,32-/m0/s1
InChIKey
FJEAZKCECWSFQB-DOCQBQAVSA-N
Compound name
(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclopropyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

735.43195 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.43923 248.6
[M+Na]+ 758.42117 251.9
[M-H]- 734.42467 252.2
[M+NH4]+ 753.46577 252.2
[M+K]+ 774.39511 251.6
[M+H-H2O]+ 718.42921 224.9
[M+HCOO]- 780.43015 253.2
[M+CH3COO]- 794.44580 299.6
[M+Na-2H]- 756.40662 276.2
[M]+ 735.43140 282.6
[M]- 735.43250 282.6
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.