CID 5482384

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

Structural Information

Molecular Formula
C46H58N8O14S2
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)[N+](=O)[O-])O)O)NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C46H58N8O14S2/c1-27(2)39(49-43(57)29(5)51-69(65,66)35-21-17-33(18-22-35)53(61)62)45(59)47-37(25-31-13-9-7-10-14-31)41(55)42(56)38(26-32-15-11-8-12-16-32)48-46(60)40(28(3)4)50-44(58)30(6)52-70(67,68)36-23-19-34(20-24-36)54(63)64/h7-24,27-30,37-42,51-52,55-56H,25-26H2,1-6H3,(H,47,59)(H,48,60)(H,49,57)(H,50,58)/t29-,30-,37-,38-,39-,40-,41?,42?/m0/s1
InChIKey
KLFGXNLSQUMTAW-LQCRRWAQSA-N
Compound name
(2S)-N-[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1010.3514 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.3587 264.0
[M+Na]+ 1033.3406 268.8
[M-H]- 1009.3441 277.9
[M+NH4]+ 1028.3852 272.9
[M+K]+ 1049.3146 261.3
[M+H-H2O]+ 993.34866 246.0
[M+HCOO]- 1055.3496 273.3
[M+CH3COO]- 1069.3653 309.7
[M+Na-2H]- 1031.3261 320.6
[M]+ 1010.3509 337.6
[M]- 1010.3519 337.6
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.