CID 5271029

Acasp-d-gla-dif-glu-nal-cyo

Structural Information

Molecular Formula
C49H52N6O17S
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=CC=CC4=CC=CC=C43)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C49H52N6O17S/c1-25(56)50-35(23-38(59)60)44(64)53-34(22-31(47(67)68)48(69)70)45(65)55-40(39(27-12-4-2-5-13-27)28-14-6-3-7-15-28)46(66)51-32(19-20-37(57)58)42(62)52-33(43(63)54-36(24-73)41(61)49(71)72)21-29-17-10-16-26-11-8-9-18-30(26)29/h2-18,31-36,39-40,73H,19-24H2,1H3,(H,50,56)(H,51,66)(H,52,62)(H,53,64)(H,54,63)(H,55,65)(H,57,58)(H,59,60)(H,67,68)(H,69,70)(H,71,72)/t32-,33-,34+,35-,36-,40-/m0/s1
InChIKey
PHSCZDRMQRPWJP-BHPZPTKNSA-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-naphthalen-1-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

1028.3109 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.3182 306.0
[M+Na]+ 1051.3001 303.3
[M-H]- 1027.3036 317.1
[M+NH4]+ 1046.3447 309.6
[M+K]+ 1067.2741 296.5
[M+H-H2O]+ 1011.3082 280.7
[M+HCOO]- 1073.3091 309.2
[M+CH3COO]- 1087.3248 310.8
[M+Na-2H]- 1049.2856 344.5
[M]+ 1028.3104 351.9
[M]- 1028.3114 351.9
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.