CID 453002

Cgp-49-689

Structural Information

Molecular Formula
C49H76N4O9S
SMILES
CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)CS(=O)(=O)C(C)(C)C)O)C(=O)N[C@@H](C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C49H76N4O9S/c1-31(2)38(45(56)53-43(33(5)6)47(58)51-40(48(59)62-10)28-36-24-18-13-19-25-36)29-41(54)39(27-35-22-16-12-17-23-35)50-46(57)42(32(3)4)52-44(55)37(26-34-20-14-11-15-21-34)30-63(60,61)49(7,8)9/h11,13-15,18-21,24-25,31-33,35,37-43,54H,12,16-17,22-23,26-30H2,1-10H3,(H,50,57)(H,51,58)(H,52,55)(H,53,56)/t37-,38+,39+,40?,41+,42+,43+/m1/s1
InChIKey
OXEOQHDFPGSKGT-CLPVXZAUSA-N
Compound name
methyl 2-[[(2S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-methylbutanoyl]amino]-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.5333 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.54058 278.6
[M+Na]+ 919.52252 282.7
[M-H]- 895.52602 287.5
[M+NH4]+ 914.56712 283.9
[M+K]+ 935.49646 269.7
[M+H-H2O]+ 879.53056 255.6
[M+HCOO]- 941.53150 284.4
[M+CH3COO]- 955.54715 319.7
[M+Na-2H]- 917.50797 316.1
[M]+ 896.53275 327.8
[M]- 896.53385 327.8
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.