CID 5271021

Acasp-d-gla-dif-glu-asp-cyo

Structural Information

Molecular Formula
C40H46N6O19S
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](CC(=O)O)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C40H46N6O19S/c1-18(47)41-24(15-28(50)51)34(56)43-23(14-21(38(60)61)39(62)63)36(58)46-31(30(19-8-4-2-5-9-19)20-10-6-3-7-11-20)37(59)42-22(12-13-27(48)49)33(55)44-25(16-29(52)53)35(57)45-26(17-66)32(54)40(64)65/h2-11,21-26,30-31,66H,12-17H2,1H3,(H,41,47)(H,42,59)(H,43,56)(H,44,55)(H,45,57)(H,46,58)(H,48,49)(H,50,51)(H,52,53)(H,60,61)(H,62,63)(H,64,65)/t22-,23+,24-,25-,26-,31-/m0/s1
InChIKey
QZSIRQJHCOABJY-LISZGWOQSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-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

946.25385 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.26113 287.2
[M+Na]+ 969.24307 280.9
[M-H]- 945.24657 297.4
[M+NH4]+ 964.28767 289.2
[M+K]+ 985.21701 275.9
[M+H-H2O]+ 929.25111 263.0
[M+HCOO]- 991.25205 289.2
[M+CH3COO]- 1005.2677 291.4
[M+Na-2H]- 967.22852 325.9
[M]+ 946.25330 323.9
[M]- 946.25440 323.9
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.