CID 11592854

Bdbm9761

Structural Information

Molecular Formula
C37H55N7O7
SMILES
CC(C)(C)[C@@H](C(=O)N1[C@@H](C2CCC1C2)C(=O)NC(CC3CC3)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/C37H55N7O7/c1-36(2,3)30(41-35(51)42-37(4,5)6)34(50)44-24-17-16-23(19-24)28(44)31(47)39-25(18-21-14-15-21)29(46)32(48)38-20-26(45)40-27(33(49)43(7)8)22-12-10-9-11-13-22/h9-13,21,23-25,27-28,30H,14-20H2,1-8H3,(H,38,48)(H,39,47)(H,40,45)(H2,41,42,51)/t23?,24?,25?,27-,28-,30+/m0/s1
InChIKey
SIORZSNWZVSXNL-UKRMLWEFSA-N
Compound name
(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-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

709.4163 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.42358 239.3
[M+Na]+ 732.40552 243.9
[M-H]- 708.40902 243.9
[M+NH4]+ 727.45012 243.5
[M+K]+ 748.37946 241.5
[M+H-H2O]+ 692.41356 216.9
[M+HCOO]- 754.41450 244.8
[M+CH3COO]- 768.43015 295.9
[M+Na-2H]- 730.39097 267.1
[M]+ 709.41575 274.3
[M]- 709.41685 274.3
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.