CID 3010822

Wo-00177113

Structural Information

Molecular Formula
C41H54N6O9
SMILES
CCC[C@@H](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]3CN2C(=O)[C@@H](NC(=O)CC4=CC(=CC=C4)OCCO3)C5CCCCC5
InChI
InChI=1S/C41H54N6O9/c1-4-12-31(37(50)39(52)42-24-34(49)45-35(40(53)46(2)3)27-14-7-5-8-15-27)43-38(51)32-23-30-25-47(32)41(54)36(28-16-9-6-10-17-28)44-33(48)22-26-13-11-18-29(21-26)55-19-20-56-30/h5,7-8,11,13-15,18,21,28,30-32,35-36H,4,6,9-10,12,16-17,19-20,22-25H2,1-3H3,(H,42,52)(H,43,51)(H,44,48)(H,45,49)/t30-,31+,32+,35+,36+/m1/s1
InChIKey
MFXJMZYNGYTSKN-YVAMDBJMSA-N
Compound name
(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

774.3952 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.40248 291.6
[M+Na]+ 797.38442 291.5
[M-H]- 773.38792 289.2
[M+NH4]+ 792.42902 291.6
[M+K]+ 813.35836 283.4
[M+H-H2O]+ 757.39246 265.8
[M+HCOO]- 819.39340 292.0
[M+CH3COO]- 833.40905 294.4
[M+Na-2H]- 795.36987 309.7
[M]+ 774.39465 317.9
[M]- 774.39575 317.9
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