CID 15954102

(2s)-n-{3-[(4s)-4-({(2s)-2-[(2s)-2-(phenoxycarbonylamino)propanoylamino]-3-methylbutanoylamino}carbonyl)-5,5-dimethyl(1,3-thiazolidin-3-yl)](1s,2s)-2,3,3-trihydroxy-1-benzylpropyl}-2-[(2s)-2-(phenoxycarbonylamino)propanoylamino]-3-methylbutanamide

Structural Information

Molecular Formula
C46H59N7O11S
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC3=CC=CC=C3)(C)C)O)NC(=O)OC4=CC=CC=C4
InChI
InChI=1S/C46H59N7O11S/c1-26(2)34(50-38(55)28(5)47-44(61)63-31-20-14-10-15-21-31)40(57)49-33(24-30-18-12-9-13-19-30)36(54)43(60)53-25-65-46(7,8)37(53)42(59)52-41(58)35(27(3)4)51-39(56)29(6)48-45(62)64-32-22-16-11-17-23-32/h9-23,26-29,33-37,54H,24-25H2,1-8H3,(H,47,61)(H,48,62)(H,49,57)(H,50,55)(H,51,56)(H,52,58,59)/t28-,29-,33-,34-,35-,36-,37+/m0/s1
InChIKey
UFXVNYNTKRYUCY-YSZTXDPVSA-N
Compound name
phenyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2S)-2-(phenoxycarbonylamino)propanoyl]amino]butanoyl]carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

917.39935 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.40663 289.8
[M+Na]+ 940.38857 292.4
[M-H]- 916.39207 298.9
[M+NH4]+ 935.43317 294.9
[M+K]+ 956.36251 284.2
[M+H-H2O]+ 900.39661 265.7
[M+HCOO]- 962.39755 294.8
[M+CH3COO]- 976.41320 296.9
[M+Na-2H]- 938.37402 324.4
[M]+ 917.39880 341.2
[M]- 917.39990 341.2
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.