CID 5271030

Acasp-d-gla-dif-glu-trp-cyo

Structural Information

Molecular Formula
C47H51N7O17S
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](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C47H51N7O17S/c1-23(55)49-33(20-36(58)59)42(63)52-32(19-28(45(66)67)46(68)69)43(64)54-38(37(24-10-4-2-5-11-24)25-12-6-3-7-13-25)44(65)50-30(16-17-35(56)57)40(61)51-31(41(62)53-34(22-72)39(60)47(70)71)18-26-21-48-29-15-9-8-14-27(26)29/h2-15,21,28,30-34,37-38,48,72H,16-20,22H2,1H3,(H,49,55)(H,50,65)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,56,57)(H,58,59)(H,66,67)(H,68,69)(H,70,71)/t30-,31-,32+,33-,34-,38-/m0/s1
InChIKey
WCHGFMFMYJPWPB-HINRNSFESA-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-(1H-indol-3-yl)-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

1017.3062 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.3135 302.6
[M+Na]+ 1040.2954 299.9
[M-H]- 1016.2989 313.1
[M+NH4]+ 1035.3400 306.0
[M+K]+ 1056.2694 295.8
[M+H-H2O]+ 1000.3035 276.9
[M+HCOO]- 1062.3044 305.5
[M+CH3COO]- 1076.3201 307.1
[M+Na-2H]- 1038.2809 335.9
[M]+ 1017.3057 347.6
[M]- 1017.3067 347.6
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.