CID 461990

Bdbm205

Structural Information

Molecular Formula
C39H67N5O11
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)OCCOCCOC)O)NC(=O)OCCOCCOC
InChI
InChI=1S/C39H67N5O11/c1-28(2)34(41-38(48)54-23-21-52-19-17-50-5)36(46)40-32(25-30-13-9-7-10-14-30)33(45)27-44(26-31-15-11-8-12-16-31)43-37(47)35(29(3)4)42-39(49)55-24-22-53-20-18-51-6/h7,9-10,13-14,28-29,31-35,45H,8,11-12,15-27H2,1-6H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t32-,33-,34-,35-/m0/s1
InChIKey
OLBLSEVYAPOMFN-BBACVFHCSA-N
Compound name
2-(2-methoxyethoxy)ethyl N-[(2S)-1-[2-(cyclohexylmethyl)-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

781.4837 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.49098 271.9
[M+Na]+ 804.47292 287.5
[M-H]- 780.47642 286.2
[M+NH4]+ 799.51752 288.6
[M+K]+ 820.44686 281.6
[M+H-H2O]+ 764.48096 276.5
[M+HCOO]- 826.48190 258.7
[M+CH3COO]- 840.49755 304.9
[M+Na-2H]- 802.45837 310.0
[M]+ 781.48315 264.8
[M]- 781.48425 264.8
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