CID 506750

(4s)-4-amino-5-[[(1s)-3-hydroxy-1-[[(1s)-2-methyl-1-[[(1s)-2-methyl-1-[[(1s)-3-methyl-1-[[(1s)-1-(thiazole-2-carbonyl)propyl]carbamoyl]butyl]carbamoyl]propyl]carbamoyl]propyl]carbamoyl]-3-oxo-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H51N7O10S
SMILES
CC[C@@H](C(=O)C1=NC=CS1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C32H51N7O10S/c1-8-19(26(44)32-34-11-12-50-32)35-28(46)20(13-15(2)3)37-30(48)24(16(4)5)39-31(49)25(17(6)7)38-29(47)21(14-23(42)43)36-27(45)18(33)9-10-22(40)41/h11-12,15-21,24-25H,8-10,13-14,33H2,1-7H3,(H,35,46)(H,36,45)(H,37,48)(H,38,47)(H,39,49)(H,40,41)(H,42,43)/t18-,19-,20-,21-,24-,25-/m0/s1
InChIKey
JLDFVTAYNFGTQX-FYVXYBBASA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.3418 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.34908 259.1
[M+Na]+ 748.33102 258.2
[M-H]- 724.33452 265.5
[M+NH4]+ 743.37562 262.7
[M+K]+ 764.30496 254.2
[M+H-H2O]+ 708.33906 238.6
[M+HCOO]- 770.34000 263.3
[M+CH3COO]- 784.35565 295.4
[M+Na-2H]- 746.31647 292.7
[M]+ 725.34125 304.2
[M]- 725.34235 304.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.