CID 507437

(4s)-4-(isobutoxycarbonylamino)-5-[[(1s)-3-methyl-1-[[(1r)-2-oxo-2-[2-(3-phenylphenyl)ethylamino]-1-(sulfanylmethyl)ethyl]carbamoyl]butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C33H46N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC(=CC=C1)C2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C33H46N4O7S/c1-21(2)17-27(35-31(41)26(13-14-29(38)39)37-33(43)44-19-22(3)4)32(42)36-28(20-45)30(40)34-16-15-23-9-8-12-25(18-23)24-10-6-5-7-11-24/h5-12,18,21-22,26-28,45H,13-17,19-20H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,38,39)/t26-,27-,28-/m0/s1
InChIKey
ZRJWJSYDAAIJLU-KCHLEUMXSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[2-(3-phenylphenyl)ethylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.3087 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.31598 256.6
[M+Na]+ 665.29792 248.4
[M-H]- 641.30142 257.7
[M+NH4]+ 660.34252 254.8
[M+K]+ 681.27186 248.6
[M+H-H2O]+ 625.30596 245.7
[M+HCOO]- 687.30690 234.9
[M+CH3COO]- 701.32255 276.6
[M+Na-2H]- 663.28337 246.2
[M]+ 642.30815 259.7
[M]- 642.30925 259.7
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.