CID 3008525

(4r)-5-[[(1s)-1-[[(1s,2r)-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]amino]-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)oxyamino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C40H59F5N6O14
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](CC(=O)O)NOC(=O)CCC(=O)O
InChI
InChI=1S/C40H59F5N6O14/c1-5-21(4)31(36(63)48-25(18-22-9-7-6-8-10-22)35(62)50-38(15-16-38)37(64)39(41,42)40(43,44)45)49-33(60)24(17-20(2)3)47-32(59)23(11-12-27(52)53)46-34(61)26(19-29(56)57)51-65-30(58)14-13-28(54)55/h20-26,31,51H,5-19H2,1-4H3,(H,46,61)(H,47,59)(H,48,63)(H,49,60)(H,50,62)(H,52,53)(H,54,55)(H,56,57)/t21-,23-,24+,25+,26+,31+/m1/s1
InChIKey
VRTQLZAPVIPMKX-BTQVMWDZSA-N
Compound name
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-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]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

942.40094 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.40822 264.3
[M+Na]+ 965.39016 262.1
[M-H]- 941.39366 271.2
[M+NH4]+ 960.43476 266.3
[M+K]+ 981.36410 253.8
[M+H-H2O]+ 925.39820 240.1
[M+HCOO]- 987.39914 267.0
[M+CH3COO]- 1001.4148 321.0
[M+Na-2H]- 963.37561 304.0
[M]+ 942.40039 292.3
[M]- 942.40149 292.3
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.