CID 11707547

Bdbm9684

Structural Information

Molecular Formula
C38H58N6O9
SMILES
CCCC(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]3CC(O[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)C)(C)C
InChI
InChI=1S/C38H58N6O9/c1-11-15-25(30(46)33(48)39-19-27(45)41-28(34(49)43(9)10)23-16-13-12-14-17-23)40-32(47)29-24-18-38(7,8)53-26(24)20-44(29)35(50)31(37(4,5)6)42-36(51)52-21-22(2)3/h12-14,16-17,22,24-26,28-29,31H,11,15,18-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,26-,28-,29-,31+/m0/s1
InChIKey
MGSVVADKJYNHMZ-ONDVBNBYSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.4265 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.43378 259.6
[M+Na]+ 765.41572 260.6
[M-H]- 741.41922 265.1
[M+NH4]+ 760.46032 263.2
[M+K]+ 781.38966 258.0
[M+H-H2O]+ 725.42376 240.8
[M+HCOO]- 787.42470 264.0
[M+CH3COO]- 801.44035 302.6
[M+Na-2H]- 763.40117 287.5
[M]+ 742.42595 295.1
[M]- 742.42705 295.1
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.