CID 3006642

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C36H58N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)NC(CC=C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C36H58N6O12/c1-7-12-24(36(53)54)39-35(52)30(22-13-10-9-11-14-22)42-34(51)29(20(5)8-2)41-33(50)25(17-19(3)4)40-31(48)23(15-16-27(44)45)38-32(49)26(18-28(46)47)37-21(6)43/h7,19-20,22-26,29-30H,1,8-18H2,2-6H3,(H,37,43)(H,38,49)(H,39,52)(H,40,48)(H,41,50)(H,42,51)(H,44,45)(H,46,47)(H,53,54)/t20-,23+,24?,25-,26-,29-,30-/m0/s1
InChIKey
WEIRMYCGCXWYOR-IQRJDYRPSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-(1-carboxybut-3-enylamino)-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.41125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.41853 263.5
[M+Na]+ 789.40047 257.9
[M-H]- 765.40397 268.6
[M+NH4]+ 784.44507 264.7
[M+K]+ 805.37441 253.8
[M+H-H2O]+ 749.40851 241.4
[M+HCOO]- 811.40945 265.4
[M+CH3COO]- 825.42510 304.2
[M+Na-2H]- 787.38592 302.2
[M]+ 766.41070 297.0
[M]- 766.41180 297.0
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.