CID 9875904

2-[1-[[(2s)-2-[[(2s)-2-[(2,5-dimethylphenyl)methoxycarbonylamino]-5-[[(z)-n'-(p-tolylsulfonyl)carbamimidoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-2-phenyl-ethyl]-1,3-thiazinane-4-carboxylic acid

Structural Information

Molecular Formula
C41H55N7O8S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(CC2=CC=CC=C2)C3NC(CCS3)C(=O)O)NC(=O)OCC4=C(C=CC(=C4)C)C)N
InChI
InChI=1S/C41H55N7O8S2/c1-25(2)35(37(50)44-34(23-29-10-7-6-8-11-29)38-45-33(39(51)52)19-21-57-38)47-36(49)32(46-41(53)56-24-30-22-27(4)13-16-28(30)5)12-9-20-43-40(42)48-58(54,55)31-17-14-26(3)15-18-31/h6-8,10-11,13-18,22,25,32-35,38,45H,9,12,19-21,23-24H2,1-5H3,(H,44,50)(H,46,53)(H,47,49)(H,51,52)(H3,42,43,48)/t32-,33?,34?,35-,38?/m0/s1
InChIKey
BKGLQKVLWIBZQW-RAFSXRDRSA-N
Compound name
2-[1-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,5-dimethylphenyl)methoxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-2-phenylethyl]-1,3-thiazinane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.35535 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.36263 281.0
[M+Na]+ 860.34457 287.7
[M-H]- 836.34807 284.9
[M+NH4]+ 855.38917 286.1
[M+K]+ 876.31851 277.5
[M+H-H2O]+ 820.35261 260.0
[M+HCOO]- 882.35355 286.4
[M+CH3COO]- 896.36920 311.2
[M+Na-2H]- 858.33002 313.8
[M]+ 837.35480 328.8
[M]- 837.35590 328.8
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.