CID 507449

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

Structural Information

Molecular Formula
C31H50N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)C(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C31H50N4O7S/c1-19(2)16-24(33-28(39)23(12-13-26(36)37)35-30(41)42-17-20(3)4)29(40)34-25(18-43)27(38)32-15-14-21-8-10-22(11-9-21)31(5,6)7/h8-11,19-20,23-25,43H,12-18H2,1-7H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t23-,24-,25-/m0/s1
InChIKey
XTQOZRFRVAAGOE-SDHOMARFSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(4-tert-butylphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-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

622.34 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34728 240.5
[M+Na]+ 645.32922 253.5
[M-H]- 621.33272 250.7
[M+NH4]+ 640.37382 252.7
[M+K]+ 661.30316 250.8
[M+H-H2O]+ 605.33726 240.9
[M+HCOO]- 667.33820 227.8
[M+CH3COO]- 681.35385 274.2
[M+Na-2H]- 643.31467 231.2
[M]+ 622.33945 234.5
[M]- 622.34055 234.5
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.