CID 11563929

Bdbm9763

Structural Information

Molecular Formula
C38H57N7O7
SMILES
CC(C)(C)[C@@H](C(=O)N1[C@@H](C2CCC1C2)C(=O)NC(CC3CCC3)C(=O)C(=O)NCC(=O)N[C@@H](C4=CC=CC=C4)C(=O)N(C)C)NC(=O)NC(C)(C)C
InChI
InChI=1S/C38H57N7O7/c1-37(2,3)31(42-36(52)43-38(4,5)6)35(51)45-25-18-17-24(20-25)29(45)32(48)40-26(19-22-13-12-14-22)30(47)33(49)39-21-27(46)41-28(34(50)44(7)8)23-15-10-9-11-16-23/h9-11,15-16,22,24-26,28-29,31H,12-14,17-21H2,1-8H3,(H,39,49)(H,40,48)(H,41,46)(H2,42,43,52)/t24?,25?,26?,28-,29-,31+/m0/s1
InChIKey
BHWFBUYKOSMKDR-ZOOBLFDKSA-N
Compound name
(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-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

723.43195 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.43923 262.7
[M+Na]+ 746.42117 264.3
[M-H]- 722.42467 266.2
[M+NH4]+ 741.46577 265.7
[M+K]+ 762.39511 263.0
[M+H-H2O]+ 706.42921 240.9
[M+HCOO]- 768.43015 266.4
[M+CH3COO]- 782.44580 300.0
[M+Na-2H]- 744.40662 287.7
[M]+ 723.43140 296.7
[M]- 723.43250 296.7
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.