CID 461985

Bdbm206

Structural Information

Molecular Formula
C38H51N7O7
SMILES
CC(C)[C@@H](C(=O)NN(CC1CCCCC1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)NC(=O)OC
InChI
InChI=1S/C38H51N7O7/c1-24(2)34(43-38(51)52-3)37(50)44-45(22-26-14-8-5-9-15-26)23-32(46)30(20-25-12-6-4-7-13-25)41-36(49)31(21-33(39)47)42-35(48)29-19-18-27-16-10-11-17-28(27)40-29/h4,6-7,10-13,16-19,24,26,30-32,34,46H,5,8-9,14-15,20-23H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,50)/t30-,31-,32-,34-/m0/s1
InChIKey
VUMKXPNJDITTGF-SUGCFTRWSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

717.385 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.39228 262.2
[M+Na]+ 740.37422 263.7
[M-H]- 716.37772 263.9
[M+NH4]+ 735.41882 265.1
[M+K]+ 756.34816 257.6
[M+H-H2O]+ 700.38226 239.1
[M+HCOO]- 762.38320 265.9
[M+CH3COO]- 776.39885 298.6
[M+Na-2H]- 738.35967 294.8
[M]+ 717.38445 303.8
[M]- 717.38555 303.8
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