CID 11542098

Bdbm9677

Structural Information

Molecular Formula
C35H54N6O8
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)C
InChI
InChI=1S/C35H54N6O8/c1-10-14-24(28(43)31(45)36-18-26(42)38-27(32(46)40(8)9)23-15-12-11-13-16-23)37-30(44)25-17-22(4)19-41(25)33(47)29(35(5,6)7)39-34(48)49-20-21(2)3/h11-13,15-16,21-22,24-25,27,29H,10,14,17-20H2,1-9H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48)/t22-,24?,25+,27+,29-/m1/s1
InChIKey
TXMREZHHRLTJPJ-MTNFBYJVSA-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-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.4003 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.40758 242.2
[M+Na]+ 709.38952 265.3
[M-H]- 685.39302 263.9
[M+NH4]+ 704.43412 264.7
[M+K]+ 725.36346 258.3
[M+H-H2O]+ 669.39756 247.5
[M+HCOO]- 731.39850 232.9
[M+CH3COO]- 745.41415 293.0
[M+Na-2H]- 707.37497 283.5
[M]+ 686.39975 237.3
[M]- 686.40085 237.3
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.