CID 16727990

Schembl7992949

Structural Information

Molecular Formula
C33H46N4O7S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCCOC)O)(C)C
InChI
InChI=1S/C33H46N4O7S/c1-21(2)26(36-32(42)44-17-16-43-6)29(39)35-25(18-23-13-8-7-9-14-23)27(38)31(41)37-20-45-33(4,5)28(37)30(40)34-19-24-15-11-10-12-22(24)3/h7-15,21,25-28,38H,16-20H2,1-6H3,(H,34,40)(H,35,39)(H,36,42)/t25-,26-,27-,28+/m0/s1
InChIKey
HGALOKPVPIDCMU-LAJGZZDBSA-N
Compound name
2-methoxyethyl N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

642.3087 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.31598 251.5
[M+Na]+ 665.29792 246.1
[M-H]- 641.30142 255.7
[M+NH4]+ 660.34252 252.1
[M+K]+ 681.27186 246.3
[M+H-H2O]+ 625.30596 243.0
[M+HCOO]- 687.30690 257.9
[M+CH3COO]- 701.32255 271.8
[M+Na-2H]- 663.28337 242.8
[M]+ 642.30815 255.1
[M]- 642.30925 255.1
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

patents stripe