CID 10462630

Bdbm9689

Structural Information

Molecular Formula
C38H58N6O8
SMILES
CCCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H58N6O8/c1-12-13-19-24(29(46)32(48)39-20-25(45)41-27(33(49)43(10)11)22-17-15-14-16-18-22)40-31(47)28-26-23(38(26,8)9)21-44(28)34(50)30(36(2,3)4)42-35(51)52-37(5,6)7/h14-18,23-24,26-28,30H,12-13,19-21H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24?,26-,27-,28-,30+/m0/s1
InChIKey
HIAOHWNJALUKDL-NGNWLLNHSA-N
Compound name
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

726.43164 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.43892 237.0
[M+Na]+ 749.42086 242.6
[M-H]- 725.42436 241.9
[M+NH4]+ 744.46546 261.4
[M+K]+ 765.39480 232.5
[M+H-H2O]+ 709.42890 215.7
[M+HCOO]- 771.42984 234.4
[M+CH3COO]- 785.44549 298.2
[M+Na-2H]- 747.40631 267.9
[M]+ 726.43109 271.2
[M]- 726.43219 271.2
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

patents stripe