CID 461982

Chembl107758

Structural Information

Molecular Formula
C31H51N5O7
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)OC)O)NC(=O)OC
InChI
InChI=1S/C31H51N5O7/c1-20(2)26(33-30(40)42-5)28(38)32-24(17-22-13-9-7-10-14-22)25(37)19-36(18-23-15-11-8-12-16-23)35-29(39)27(21(3)4)34-31(41)43-6/h7,9-10,13-14,20-21,23-27,37H,8,11-12,15-19H2,1-6H3,(H,32,38)(H,33,40)(H,34,41)(H,35,39)/t24-,25+,26-,27-/m0/s1
InChIKey
VOSIOPUBJWPQLP-XUJYPJAKSA-N
Compound name
methyl N-[(2S)-1-[2-(cyclohexylmethyl)-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-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

8
Patents

605.37885 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.38613 246.5
[M+Na]+ 628.36807 236.2
[M-H]- 604.37157 248.6
[M+NH4]+ 623.41267 251.6
[M+K]+ 644.34201 240.9
[M+H-H2O]+ 588.37611 236.2
[M+HCOO]- 650.37705 228.0
[M+CH3COO]- 664.39270 276.4
[M+Na-2H]- 626.35352 235.1
[M]+ 605.37830 243.9
[M]- 605.37940 243.9
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