CID 127165

Ek-399

Structural Information

Molecular Formula
C29H40N6O7S
SMILES
CCN([C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)C)C(=O)CNC(=O)[C@@H](CCS(=O)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C29H40N6O7S/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41)/t23-,24+,25-,43?/m0/s1
InChIKey
DGRBIBZHQFWCCU-JNMKZNQNSA-N
Compound name
(2R)-N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-ethylamino]-2-oxoethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

616.26794 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.27522 246.2
[M+Na]+ 639.25716 238.8
[M-H]- 615.26066 248.8
[M+NH4]+ 634.30176 244.4
[M+K]+ 655.23110 240.4
[M+H-H2O]+ 599.26520 234.8
[M+HCOO]- 661.26614 257.6
[M+CH3COO]- 675.28179 277.0
[M+Na-2H]- 637.24261 238.7
[M]+ 616.26739 246.5
[M]- 616.26849 246.5
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

patents stripe