CID 9854053

[2-[[(2s)-2-[[(2s)-2-[(2,5-dimethylphenyl)methoxycarbonylamino]-5-[[(z)-n'-(p-tolylsulfonyl)carbamimidoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-1-isopentylsulfanyl-4-methyl-pentyl] acetate

Structural Information

Molecular Formula
C41H64N6O8S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(CC(C)C)C(OC(=O)C)SCCC(C)C)NC(=O)OCC2=C(C=CC(=C2)C)C)N
InChI
InChI=1S/C41H64N6O8S2/c1-25(2)19-21-56-39(55-31(10)48)35(22-26(3)4)44-38(50)36(27(5)6)46-37(49)34(45-41(51)54-24-32-23-29(8)13-16-30(32)9)12-11-20-43-40(42)47-57(52,53)33-17-14-28(7)15-18-33/h13-18,23,25-27,34-36,39H,11-12,19-22,24H2,1-10H3,(H,44,50)(H,45,51)(H,46,49)(H3,42,43,47)/t34-,35?,36-,39?/m0/s1
InChIKey
VJPIMGIZCDNXER-YYSRTASOSA-N
Compound name
[2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,5-dimethylphenyl)methoxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-methyl-1-(3-methylbutylsulfanyl)pentyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

832.4227 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.42998 278.9
[M+Na]+ 855.41192 285.3
[M-H]- 831.41542 286.2
[M+NH4]+ 850.45652 281.7
[M+K]+ 871.38586 273.4
[M+H-H2O]+ 815.41996 260.4
[M+HCOO]- 877.42090 249.0
[M+CH3COO]- 891.43655 316.3
[M+Na-2H]- 853.39737 316.9
[M]+ 832.42215 331.1
[M]- 832.42325 331.1
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.