CID 5271026

Acasp-d-gla-dif-glu-phg-cyo

Structural Information

Molecular Formula
C44H48N6O17S
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](C3=CC=CC=C3)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C44H48N6O17S/c1-22(51)45-29(20-32(54)55)38(58)47-28(19-26(42(62)63)43(64)65)39(59)50-35(33(23-11-5-2-6-12-23)24-13-7-3-8-14-24)41(61)46-27(17-18-31(52)53)37(57)49-34(25-15-9-4-10-16-25)40(60)48-30(21-68)36(56)44(66)67/h2-16,26-30,33-35,68H,17-21H2,1H3,(H,45,51)(H,46,61)(H,47,58)(H,48,60)(H,49,57)(H,50,59)(H,52,53)(H,54,55)(H,62,63)(H,64,65)(H,66,67)/t27-,28+,29-,30-,34-,35-/m0/s1
InChIKey
RXZQPWQNHFRDOF-OMTOIWJMSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-2-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxo-1-phenylethyl]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

964.27966 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.28694 295.5
[M+Na]+ 987.26888 292.0
[M-H]- 963.27238 306.2
[M+NH4]+ 982.31348 298.7
[M+K]+ 1003.2428 285.5
[M+H-H2O]+ 947.27692 270.3
[M+HCOO]- 1009.2779 298.5
[M+CH3COO]- 1023.2935 300.4
[M+Na-2H]- 985.25433 334.1
[M]+ 964.27911 339.4
[M]- 964.28021 339.4
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.