CID 5271031

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

Structural Information

Molecular Formula
C51H54N6O17S
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](C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C51H54N6O17S/c1-27(58)52-35(25-38(61)62)45(65)54-34(24-32(49(69)70)50(71)72)46(66)57-41(39(28-14-6-2-7-15-28)29-16-8-3-9-17-29)47(67)53-33(22-23-37(59)60)44(64)56-42(48(68)55-36(26-75)43(63)51(73)74)40(30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,32-36,39-42,75H,22-26H2,1H3,(H,52,58)(H,53,67)(H,54,65)(H,55,68)(H,56,64)(H,57,66)(H,59,60)(H,61,62)(H,69,70)(H,71,72)(H,73,74)/t33-,34+,35-,36-,41-,42-/m0/s1
InChIKey
VZWYGJTXQKLYNC-GVUTZWJSSA-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]-1-oxo-3,3-diphenylpropan-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

1054.3267 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.3340 312.1
[M+Na]+ 1077.3159 309.7
[M-H]- 1053.3194 324.4
[M+NH4]+ 1072.3605 316.0
[M+K]+ 1093.2899 302.0
[M+H-H2O]+ 1037.3240 285.2
[M+HCOO]- 1099.3249 315.4
[M+CH3COO]- 1113.3406 316.8
[M+Na-2H]- 1075.3014 351.1
[M]+ 1054.3262 359.9
[M]- 1054.3272 359.9
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.