CID 507063

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C41H61F5N6O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C41H61F5N6O13/c1-5-22(4)32(37(64)50-27(20-23-9-7-6-8-10-23)36(63)52-39(17-18-39)38(65)40(42,43)41(44,45)46)51-35(62)26(19-21(2)3)49-34(61)25(12-15-30(56)57)48-33(60)24(11-14-29(54)55)47-28(53)13-16-31(58)59/h21-27,32H,5-20H2,1-4H3,(H,47,53)(H,48,60)(H,49,61)(H,50,64)(H,51,62)(H,52,63)(H,54,55)(H,56,57)(H,58,59)/t22-,24-,25+,26-,27-,32-/m0/s1
InChIKey
VGDZZWAKGIPUPP-UWIAJDIOSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

940.4217 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.42898 265.6
[M+Na]+ 963.41092 264.0
[M-H]- 939.41442 272.6
[M+NH4]+ 958.45552 267.9
[M+K]+ 979.38486 255.4
[M+H-H2O]+ 923.41896 241.5
[M+HCOO]- 985.41990 268.6
[M+CH3COO]- 999.43555 321.5
[M+Na-2H]- 961.39637 305.7
[M]+ 940.42115 295.2
[M]- 940.42225 295.2
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.