CID 5278494

(4s)-4-[[(2s)-2-[[(2r)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1s)-1-cyclohexyl-2-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C33H52N6O14S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C33H52N6O14S/c1-16(2)13-21(37-28(47)19(9-11-24(41)42)35-31(50)22(14-26(45)46)34-17(3)40)30(49)36-20(10-12-25(43)44)29(48)39-27(18-7-5-4-6-8-18)32(51)38-23(15-54)33(52)53/h16,18-23,27,54H,4-15H2,1-3H3,(H,34,40)(H,35,50)(H,36,49)(H,37,47)(H,38,51)(H,39,48)(H,41,42)(H,43,44)(H,45,46)(H,52,53)/t19-,20+,21+,22+,23+,27+/m1/s1
InChIKey
DRBLGEPADAAWRX-UOLDADEXSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.32623 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.33351 259.7
[M+Na]+ 811.31545 254.7
[M-H]- 787.31895 265.2
[M+NH4]+ 806.36005 261.4
[M+K]+ 827.28939 251.0
[M+H-H2O]+ 771.32349 238.8
[M+HCOO]- 833.32443 262.1
[M+CH3COO]- 847.34008 302.1
[M+Na-2H]- 809.30090 298.3
[M]+ 788.32568 294.3
[M]- 788.32678 294.3
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.