CID 5271034

Acasp-d-gla-dif-tbu-cha-cyo

Structural Information

Molecular Formula
C46H60N6O15S
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](C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)C(=O)O)C(C)(C)C
InChI
InChI=1S/C46H60N6O15S/c1-24(53)47-31(22-33(54)55)39(58)48-30(21-28(43(62)63)44(64)65)40(59)51-35(34(26-16-10-6-11-17-26)27-18-12-7-13-19-27)41(60)52-37(46(2,3)4)42(61)49-29(20-25-14-8-5-9-15-25)38(57)50-32(23-68)36(56)45(66)67/h6-7,10-13,16-19,25,28-32,34-35,37,68H,5,8-9,14-15,20-23H2,1-4H3,(H,47,53)(H,48,58)(H,49,61)(H,50,57)(H,51,59)(H,52,60)(H,54,55)(H,62,63)(H,64,65)(H,66,67)/t29-,30+,31-,32-,35-,37+/m0/s1
InChIKey
VNNZPLSKEAGEHG-UKFBVBJRSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3,3-dimethyl-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

968.3837 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.39098 289.6
[M+Na]+ 991.37292 286.6
[M-H]- 967.37642 299.3
[M+NH4]+ 986.41752 292.8
[M+K]+ 1007.3469 279.8
[M+H-H2O]+ 951.38096 264.6
[M+HCOO]- 1013.3819 292.8
[M+CH3COO]- 1027.3976 294.9
[M+Na-2H]- 989.35837 330.0
[M]+ 968.38315 332.5
[M]- 968.38425 332.5
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.