CID 507490

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

Structural Information

Molecular Formula
C31H44N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C31H44N4O7S/c1-19(2)15-25(33-29(39)24(11-12-27(36)37)35-31(41)42-17-20(3)4)30(40)34-26(18-43)28(38)32-14-13-21-9-10-22-7-5-6-8-23(22)16-21/h5-10,16,19-20,24-26,43H,11-15,17-18H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t24-,25-,26-/m0/s1
InChIKey
XZXMOSSDYIBDOQ-GSDHBNRESA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-[[(2R)-1-(2-naphthalen-2-ylethylamino)-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

616.2931 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.30038 248.2
[M+Na]+ 639.28232 240.8
[M-H]- 615.28582 246.8
[M+NH4]+ 634.32692 253.2
[M+K]+ 655.25626 241.4
[M+H-H2O]+ 599.29036 238.7
[M+HCOO]- 661.29130 233.6
[M+CH3COO]- 675.30695 272.9
[M+Na-2H]- 637.26777 239.7
[M]+ 616.29255 252.1
[M]- 616.29365 252.1
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.