CID 5482385

(2s)-n-[(1s,4s)-1-benzyl-2,3-dihydroxy-4-[[(2s)-2-[[(2s)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]-2-[[(2s)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-methyl-butanamide

Structural Information

Molecular Formula
C48H64N6O12S2
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NS(=O)(=O)C3=CC=C(C=C3)OC)O)O)NS(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C48H64N6O12S2/c1-29(2)41(51-45(57)31(5)53-67(61,62)37-23-19-35(65-7)20-24-37)47(59)49-39(27-33-15-11-9-12-16-33)43(55)44(56)40(28-34-17-13-10-14-18-34)50-48(60)42(30(3)4)52-46(58)32(6)54-68(63,64)38-25-21-36(66-8)22-26-38/h9-26,29-32,39-44,53-56H,27-28H2,1-8H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)/t31-,32-,39-,40-,41-,42-,43?,44?/m0/s1
InChIKey
ASTCAJBZWQCNSW-OQAQMXJHSA-N
Compound name
(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

980.40234 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.40962 294.7
[M+Na]+ 1003.3916 300.9
[M-H]- 979.39506 305.1
[M+NH4]+ 998.43616 301.3
[M+K]+ 1019.3655 288.9
[M+H-H2O]+ 963.39960 272.1
[M+HCOO]- 1025.4005 301.2
[M+CH3COO]- 1039.4162 303.2
[M+Na-2H]- 1001.3770 333.0
[M]+ 980.40179 350.0
[M]- 980.40289 350.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.