CID 5271019

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

Structural Information

Molecular Formula
C45H56N6O17S
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](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C45H56N6O17S/c1-23(52)46-31(21-34(55)56)40(60)49-30(20-27(43(63)64)44(65)66)41(61)51-36(35(25-13-7-3-8-14-25)26-15-9-4-10-16-26)42(62)47-28(17-18-33(53)54)38(58)48-29(19-24-11-5-2-6-12-24)39(59)50-32(22-69)37(57)45(67)68/h3-4,7-10,13-16,24,27-32,35-36,69H,2,5-6,11-12,17-22H2,1H3,(H,46,52)(H,47,62)(H,48,58)(H,49,60)(H,50,59)(H,51,61)(H,53,54)(H,55,56)(H,63,64)(H,65,66)(H,67,68)/t28-,29-,30+,31-,32-,36-/m0/s1
InChIKey
WMDFZLQAJQDJHW-HAMWVSMGSA-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]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

984.3423 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.34958 296.2
[M+Na]+ 1007.3315 291.0
[M-H]- 983.33502 305.7
[M+NH4]+ 1002.3761 298.5
[M+K]+ 1023.3055 285.9
[M+H-H2O]+ 967.33956 270.8
[M+HCOO]- 1029.3405 298.3
[M+CH3COO]- 1043.3562 300.2
[M+Na-2H]- 1005.3170 335.5
[M]+ 984.34175 335.6
[M]- 984.34285 335.6
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.