CID 5271040

Acasp-d-gla-cha-glu-cha-cyo

Structural Information

Molecular Formula
C39H58N6O17S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C39H58N6O17S/c1-19(46)40-27(17-30(49)50)36(56)44-26(16-22(37(57)58)38(59)60)35(55)43-24(14-20-8-4-2-5-9-20)33(53)41-23(12-13-29(47)48)32(52)42-25(15-21-10-6-3-7-11-21)34(54)45-28(18-63)31(51)39(61)62/h20-28,63H,2-18H2,1H3,(H,40,46)(H,41,53)(H,42,52)(H,43,55)(H,44,56)(H,45,54)(H,47,48)(H,49,50)(H,57,58)(H,59,60)(H,61,62)/t23-,24-,25-,26+,27-,28-/m0/s1
InChIKey
IWEWEVAMNUOULY-XDHPVKSMSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

914.3579 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.36518 277.1
[M+Na]+ 937.34712 269.2
[M-H]- 913.35062 283.7
[M+NH4]+ 932.39172 277.7
[M+K]+ 953.32106 266.8
[M+H-H2O]+ 897.35516 253.7
[M+HCOO]- 959.35610 278.1
[M+CH3COO]- 973.37175 280.6
[M+Na-2H]- 935.33257 316.6
[M]+ 914.35735 307.3
[M]- 914.35845 307.3
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.