CID 5271159

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

Structural Information

Molecular Formula
C37H43N7O21S
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](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C37H43N7O21S/c1-13(45)39-21(9-25(48)49)32(56)42-20(8-16(35(60)61)36(62)63)31(55)41-19(7-14-11-38-17-4-2-3-15(27(14)17)34(58)59)30(54)43-22(10-26(50)51)33(57)40-18(5-6-24(46)47)29(53)44-23(12-66)28(52)37(64)65/h2-4,11,16,18-23,38,66H,5-10,12H2,1H3,(H,39,45)(H,40,57)(H,41,55)(H,42,56)(H,43,54)(H,44,53)(H,46,47)(H,48,49)(H,50,51)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t18-,19-,20+,21-,22-,23-/m0/s1
InChIKey
DZZPLPSAHJVAEV-CDXCJDFSSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-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

953.22327 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.23055 285.0
[M+Na]+ 976.21249 276.9
[M-H]- 952.21599 293.9
[M+NH4]+ 971.25709 285.9
[M+K]+ 992.18643 276.0
[M+H-H2O]+ 936.22053 261.9
[M+HCOO]- 998.22147 285.8
[M+CH3COO]- 1012.2371 287.9
[M+Na-2H]- 974.19794 317.6
[M]+ 953.22272 314.3
[M]- 953.22382 314.3
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.