CID 3010056

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

Structural Information

Molecular Formula
C36H60N6O12
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)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/C36H60N6O12/c1-7-20(5)30(35(52)41-26(17-22-12-10-9-11-13-22)32(49)38-23(8-2)36(53)54)42-34(51)25(16-19(3)4)40-31(48)24(14-15-28(44)45)39-33(50)27(18-29(46)47)37-21(6)43/h19-20,22-27,30H,7-18H2,1-6H3,(H,37,43)(H,38,49)(H,39,50)(H,40,48)(H,41,52)(H,42,51)(H,44,45)(H,46,47)(H,53,54)/t20-,23+,24-,25+,26+,27+,30+/m1/s1
InChIKey
KHMQPGPRBHBLFD-FKOQGWSVSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]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

768.42694 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.43422 264.9
[M+Na]+ 791.41616 259.5
[M-H]- 767.41966 270.0
[M+NH4]+ 786.46076 266.2
[M+K]+ 807.39010 255.4
[M+H-H2O]+ 751.42420 242.9
[M+HCOO]- 813.42514 266.9
[M+CH3COO]- 827.44079 304.7
[M+Na-2H]- 789.40161 303.7
[M]+ 768.42639 298.6
[M]- 768.42749 298.6
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.