CID 5271157

Acasp-d-gla-trc-asp-asp-cyo

Structural Information

Molecular Formula
C36H41N7O21S
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](CC1=CNC2=CC=CC(=C21)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C36H41N7O21S/c1-12(44)38-19(7-23(45)46)30(54)40-18(6-15(34(59)60)35(61)62)29(53)39-17(5-13-10-37-16-4-2-3-14(26(13)16)33(57)58)28(52)41-20(8-24(47)48)31(55)42-21(9-25(49)50)32(56)43-22(11-65)27(51)36(63)64/h2-4,10,15,17-22,37,65H,5-9,11H2,1H3,(H,38,44)(H,39,53)(H,40,54)(H,41,52)(H,42,55)(H,43,56)(H,45,46)(H,47,48)(H,49,50)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t17-,18+,19-,20-,21-,22-/m0/s1
InChIKey
SOAMQGQPRACQEV-WVYKEMLSSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-carboxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

939.20764 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.21492 282.4
[M+Na]+ 962.19686 274.3
[M-H]- 938.20036 291.3
[M+NH4]+ 957.24146 283.3
[M+K]+ 978.17080 273.5
[M+H-H2O]+ 922.20490 259.4
[M+HCOO]- 984.20584 283.3
[M+CH3COO]- 998.22149 285.5
[M+Na-2H]- 960.18231 314.9
[M]+ 939.20709 311.8
[M]- 939.20819 311.8
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.