CID 461975

1-(4-tolyl)-5(s)-2,5-bis[[2-n-(methoxycarbonyl)-l-valinyl]amino]-4(s)-hydroxy-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C32H47N5O7
SMILES
CC1=CC=C(C=C1)CN(C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)[C@H](C(C)C)NC(=O)OC
InChI
InChI=1S/C32H47N5O7/c1-20(2)27(34-31(41)43-6)29(39)33-25(17-23-11-9-8-10-12-23)26(38)19-37(18-24-15-13-22(5)14-16-24)36-30(40)28(21(3)4)35-32(42)44-7/h8-16,20-21,25-28,38H,17-19H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25-,26-,27-,28-/m0/s1
InChIKey
PYHKJCAASPLTGO-LJWNLINESA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.34753 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.35481 252.2
[M+Na]+ 636.33675 244.8
[M-H]- 612.34025 255.8
[M+NH4]+ 631.38135 248.2
[M+K]+ 652.31069 249.1
[M+H-H2O]+ 596.34479 241.1
[M+HCOO]- 658.34573 223.5
[M+CH3COO]- 672.36138 279.1
[M+Na-2H]- 634.32220 241.8
[M]+ 613.34698 254.1
[M]- 613.34808 254.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.