CID 481470

(4s)-4-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s)-1-[(2s)-2-[[(1r)-1-(2-cyclohex-3-en-1-yl-2-oxo-acetyl)but-3-enyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C36H54N6O11
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C(=O)C(=O)C2CCC=CC2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C36H54N6O11/c1-6-11-23(31(48)30(47)21-12-8-7-9-13-21)38-34(51)25-14-10-17-42(25)36(53)29(20(4)5)41-35(52)28(19(2)3)40-33(50)24(15-16-26(43)44)39-32(49)22(37)18-27(45)46/h6-8,19-25,28-29H,1,9-18,37H2,2-5H3,(H,38,51)(H,39,49)(H,40,50)(H,41,52)(H,43,44)(H,45,46)/t21?,22-,23+,24-,25-,28-,29-/m0/s1
InChIKey
FRBZJCMGIJTZND-LOMHSFJCSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3R)-1-cyclohex-3-en-1-yl-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

746.3851 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.39238 261.0
[M+Na]+ 769.37432 257.3
[M-H]- 745.37782 265.8
[M+NH4]+ 764.41892 262.8
[M+K]+ 785.34826 254.4
[M+H-H2O]+ 729.38236 238.2
[M+HCOO]- 791.38330 263.5
[M+CH3COO]- 805.39895 299.3
[M+Na-2H]- 767.35977 292.5
[M]+ 746.38455 295.6
[M]- 746.38565 295.6
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.