CID 485971

N-[3-((4r)-4-{n-[(2s)-2-(methoxyamino)-3-methylbutanoyl]carbamoyl}-5,5-dimethyl(1,3-thiazolidin-3-yl))(1s,2s)-2-hydroxy-3-oxo-1-benzylpropyl](2s)-2-[(2s)-3-indol-3-yl-2-(phenoxycarbonylamino)propanoylamino]-3-methylbutanamide

Structural Information

Molecular Formula
C45H57N7O9S
SMILES
CC(C)[C@@H](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)NOC)(C)C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC5=CC=CC=C5
InChI
InChI=1S/C45H57N7O9S/c1-26(2)35(49-39(54)34(48-44(59)61-30-18-12-9-13-19-30)23-29-24-46-32-21-15-14-20-31(29)32)40(55)47-33(22-28-16-10-8-11-17-28)37(53)43(58)52-25-62-45(5,6)38(52)42(57)50-41(56)36(27(3)4)51-60-7/h8-21,24,26-27,33-38,46,51,53H,22-23,25H2,1-7H3,(H,47,55)(H,48,59)(H,49,54)(H,50,56,57)/t33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
CJUOWHHGGAQPIQ-RHIIWVEJSA-N
Compound name
phenyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4R)-4-[[(2S)-2-(methoxyamino)-3-methylbutanoyl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

871.39386 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.40114 277.0
[M+Na]+ 894.38308 282.8
[M-H]- 870.38658 284.1
[M+NH4]+ 889.42768 282.7
[M+K]+ 910.35702 276.9
[M+H-H2O]+ 854.39112 254.0
[M+HCOO]- 916.39206 282.8
[M+CH3COO]- 930.40771 285.3
[M+Na-2H]- 892.36853 302.8
[M]+ 871.39331 327.7
[M]- 871.39441 327.7
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.