CID 3011841

(4s)-4-[[2-[[(2s)-2-[[(2s)-5-hydroxy-2-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-5-oxo-5-[[(1s)-3,3,3-trifluoro-1-formyl-propyl]amino]pentanoic acid

Structural Information

Molecular Formula
C29H41F3N6O15S
SMILES
CSCC[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)(F)F)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C29H41F3N6O15S/c1-54-9-8-17(25(50)33-12-20(41)35-15(2-5-21(42)43)26(51)34-14(13-39)11-29(30,31)32)38-27(52)16(3-6-22(44)45)37-28(53)18(10-24(48)49)36-19(40)4-7-23(46)47/h13-18H,2-12H2,1H3,(H,33,50)(H,34,51)(H,35,41)(H,36,40)(H,37,53)(H,38,52)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t14-,15-,16-,17-,18-/m0/s1
InChIKey
CYGNIJYOFSXOMP-ATIWLJMLSA-N
Compound name
(4S)-4-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxo-5-[[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

802.2303 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.23758 253.0
[M+Na]+ 825.21952 248.8
[M-H]- 801.22302 257.7
[M+NH4]+ 820.26412 254.5
[M+K]+ 841.19346 243.8
[M+H-H2O]+ 785.22756 233.7
[M+HCOO]- 847.22850 255.4
[M+CH3COO]- 861.24415 298.5
[M+Na-2H]- 823.20497 289.7
[M]+ 802.22975 282.7
[M]- 802.23085 282.7
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.