CID 507448

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

Structural Information

Molecular Formula
C27H41N5O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C27H41N5O9S/c1-16(2)13-21(29-25(36)20(9-10-23(33)34)31-27(38)41-14-17(3)4)26(37)30-22(15-42)24(35)28-12-11-18-5-7-19(8-6-18)32(39)40/h5-8,16-17,20-22,42H,9-15H2,1-4H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)(H,33,34)/t20-,21-,22-/m0/s1
InChIKey
ZEOGHGSNVYFSDX-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-[[(2R)-1-[2-(4-nitrophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.2625 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.26978 245.7
[M+Na]+ 634.25172 257.4
[M-H]- 610.25522 257.6
[M+NH4]+ 629.29632 258.7
[M+K]+ 650.22566 253.8
[M+H-H2O]+ 594.25976 239.8
[M+HCOO]- 656.26070 231.4
[M+CH3COO]- 670.27635 261.6
[M+Na-2H]- 632.23717 236.0
[M]+ 611.26195 234.0
[M]- 611.26305 234.0
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.