CID 11650652

Bdbm9683

Structural Information

Molecular Formula
C38H60N6O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)C)OC(C)(C)C
InChI
InChI=1S/C38H60N6O9/c1-12-16-26(30(46)33(48)39-20-28(45)41-29(34(49)43(10)11)24-17-14-13-15-18-24)40-32(47)27-19-25(53-38(7,8)9)21-44(27)35(50)31(37(4,5)6)42-36(51)52-22-23(2)3/h13-15,17-18,23,25-27,29,31H,12,16,19-22H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t25-,26?,27+,29+,31-/m1/s1
InChIKey
CCCPJDHTMQAJPJ-CMMMQLPKSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

744.4422 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.44948 257.5
[M+Na]+ 767.43142 259.3
[M-H]- 743.43492 269.8
[M+NH4]+ 762.47602 270.6
[M+K]+ 783.40536 251.0
[M+H-H2O]+ 727.43946 236.0
[M+HCOO]- 789.44040 236.6
[M+CH3COO]- 803.45605 302.1
[M+Na-2H]- 765.41687 287.7
[M]+ 744.44165 293.0
[M]- 744.44275 293.0
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