CID 16122561

Nol

Structural Information

Molecular Formula
C32H48N4O7S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)S)NC(=O)OCC3=CC=CC=C3)OC(C)(C)C
InChI
InChI=1S/C32H48N4O7S/c1-20(43-32(2,3)4)26(36-31(41)42-19-22-13-9-6-10-14-22)29(39)34-24(17-21-11-7-5-8-12-21)28(38)35-25(30(40)44)18-23-15-16-33-27(23)37/h6,9-10,13-14,20-21,23-26H,5,7-8,11-12,15-19H2,1-4H3,(H,33,37)(H,34,39)(H,35,38)(H,36,41)(H,40,44)/t20-,23+,24+,25+,26+/m1/s1
InChIKey
QIEXTSIPSBLKQF-GWCXRDAXSA-N
Compound name
(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.32434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.33162 244.9
[M+Na]+ 655.31356 235.3
[M-H]- 631.31706 247.4
[M+NH4]+ 650.35816 243.3
[M+K]+ 671.28750 235.8
[M+H-H2O]+ 615.32160 236.4
[M+HCOO]- 677.32254 246.5
[M+CH3COO]- 691.33819 268.0
[M+Na-2H]- 653.29901 235.9
[M]+ 632.32379 242.0
[M]- 632.32489 242.0
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.