CID 3011839

(4s)-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1r,2s)-1-[[(1s)-4-hydroxy-4-oxo-1-[[(1s)-3,3,3-trifluoro-1-formyl-propyl]carbamoyl]butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C33H49F3N6O15S
SMILES
CC[C@H](C)[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)(F)F)C=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C33H49F3N6O15S/c1-4-16(2)27(32(57)41-18(5-8-23(45)46)28(53)37-17(15-43)14-33(34,35)36)42-30(55)20(11-12-58-3)40-29(54)19(6-9-24(47)48)39-31(56)21(13-26(51)52)38-22(44)7-10-25(49)50/h15-21,27H,4-14H2,1-3H3,(H,37,53)(H,38,44)(H,39,56)(H,40,54)(H,41,57)(H,42,55)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t16-,17-,18-,19-,20-,21-,27+/m0/s1
InChIKey
IBHWOXICEUJHJM-REIXTFGWSA-N
Compound name
(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2R,3S)-1-[[(2S)-4-carboxy-1-oxo-1-[[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.29285 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.30013 263.8
[M+Na]+ 881.28207 259.3
[M-H]- 857.28557 270.1
[M+NH4]+ 876.32667 265.6
[M+K]+ 897.25601 253.4
[M+H-H2O]+ 841.29011 243.9
[M+HCOO]- 903.29105 266.3
[M+CH3COO]- 917.30670 308.7
[M+Na-2H]- 879.26752 302.3
[M]+ 858.29230 296.3
[M]- 858.29340 296.3
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.