CID 3010058

(2s)-2-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2r)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]hexanoic acid

Structural Information

Molecular Formula
C38H64N6O12
SMILES
CCCC[C@@H](C(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]([C@H](C)CC)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/C38H64N6O12/c1-7-9-15-26(38(55)56)41-34(51)28(19-24-13-11-10-12-14-24)43-37(54)32(22(5)8-2)44-36(53)27(18-21(3)4)42-33(50)25(16-17-30(46)47)40-35(52)29(20-31(48)49)39-23(6)45/h21-22,24-29,32H,7-20H2,1-6H3,(H,39,45)(H,40,52)(H,41,51)(H,42,50)(H,43,54)(H,44,53)(H,46,47)(H,48,49)(H,55,56)/t22-,25-,26+,27+,28+,29+,32+/m1/s1
InChIKey
SXOUAPVLCJSYMM-PTSIWXFMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

796.45825 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.46553 270.3
[M+Na]+ 819.44747 264.8
[M-H]- 795.45097 275.4
[M+NH4]+ 814.49207 271.6
[M+K]+ 835.42141 260.5
[M+H-H2O]+ 779.45551 248.1
[M+HCOO]- 841.45645 272.1
[M+CH3COO]- 855.47210 309.4
[M+Na-2H]- 817.43292 309.2
[M]+ 796.45770 303.8
[M]- 796.45880 303.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.