CID 481471

(4s)-5-[[(1s)-1-[[(1s)-1-[(2s)-2-[[(1r)-1-allyl-5-methyl-2,3-dioxo-hexyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C34H54N6O11
SMILES
CC(C)CC(=O)C(=O)[C@@H](CC=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C34H54N6O11/c1-8-10-21(29(46)24(41)15-17(2)3)36-32(49)23-11-9-14-40(23)34(51)28(19(6)7)39-33(50)27(18(4)5)38-31(48)22(12-13-25(42)43)37-30(47)20(35)16-26(44)45/h8,17-23,27-28H,1,9-16,35H2,2-7H3,(H,36,49)(H,37,47)(H,38,48)(H,39,50)(H,42,43)(H,44,45)/t20-,21+,22-,23-,27-,28-/m0/s1
InChIKey
GPHMHFWYTXDNKG-HMFPMLCJSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(4R)-8-methyl-5,6-dioxonon-1-en-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

722.3851 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.39238 256.3
[M+Na]+ 745.37432 252.5
[M-H]- 721.37782 261.7
[M+NH4]+ 740.41892 258.3
[M+K]+ 761.34826 248.8
[M+H-H2O]+ 705.38236 234.9
[M+HCOO]- 767.38330 259.1
[M+CH3COO]- 781.39895 296.2
[M+Na-2H]- 743.35977 288.4
[M]+ 722.38455 291.7
[M]- 722.38565 291.7
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.