CID 3010062

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

Structural Information

Molecular Formula
C36H60N6O12S
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCS)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/C36H60N6O12S/c1-6-20(4)30(35(52)41-26(17-22-10-8-7-9-11-22)32(49)39-24(14-15-55)36(53)54)42-34(51)25(16-19(2)3)40-31(48)23(12-13-28(44)45)38-33(50)27(18-29(46)47)37-21(5)43/h19-20,22-27,30,55H,6-18H2,1-5H3,(H,37,43)(H,38,50)(H,39,49)(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
FCQSTNHLUJUGNR-VJDHFPLPSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-3-sulfanylpropyl]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

800.399 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.40628 267.4
[M+Na]+ 823.38822 263.8
[M-H]- 799.39172 273.2
[M+NH4]+ 818.43282 269.7
[M+K]+ 839.36216 258.8
[M+H-H2O]+ 783.39626 246.6
[M+HCOO]- 845.39720 270.3
[M+CH3COO]- 859.41285 306.8
[M+Na-2H]- 821.37367 306.8
[M]+ 800.39845 306.1
[M]- 800.39955 306.1
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.