CID 10349485

L-phenylalaninamide, n-[(phenylmethoxy)carbonyl]-l-isoleucyl-n-[(1r,2r,5s)-2-hydroxy-5-[2-[[(1s)-1-(methoxycarbonyl)-2-methylpropyl]amino]-2-oxoethyl]cyclopentyl]-

Structural Information

Molecular Formula
C36H50N4O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]2[C@@H](CC[C@H]2O)CC(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H50N4O8/c1-6-23(4)31(40-36(46)48-21-25-15-11-8-12-16-25)34(44)37-27(19-24-13-9-7-10-14-24)33(43)39-32-26(17-18-28(32)41)20-29(42)38-30(22(2)3)35(45)47-5/h7-16,22-23,26-28,30-32,41H,6,17-21H2,1-5H3,(H,37,44)(H,38,42)(H,39,43)(H,40,46)/t23-,26-,27-,28+,30-,31-,32+/m0/s1
InChIKey
OMSOGUDKUPXEIY-SNGVYGLESA-N
Compound name
methyl (2S)-2-[[2-[(1S,2R,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]cyclopentyl]acetyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.36285 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.37013 259.9
[M+Na]+ 689.35207 250.5
[M-H]- 665.35557 264.8
[M+NH4]+ 684.39667 257.3
[M+K]+ 705.32601 253.3
[M+H-H2O]+ 649.36011 249.7
[M+HCOO]- 711.36105 271.1
[M+CH3COO]- 725.37670 281.9
[M+Na-2H]- 687.33752 247.0
[M]+ 666.36230 259.3
[M]- 666.36340 259.3
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.