CID 5271023

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

Structural Information

Molecular Formula
C41H50N6O17S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C41H50N6O17S/c1-19(2)31(37(57)45-27(18-65)33(53)41(63)64)46-34(54)24(14-15-28(49)50)43-38(58)32(30(21-10-6-4-7-11-21)22-12-8-5-9-13-22)47-36(56)25(16-23(39(59)60)40(61)62)44-35(55)26(17-29(51)52)42-20(3)48/h4-13,19,23-27,30-32,65H,14-18H2,1-3H3,(H,42,48)(H,43,58)(H,44,55)(H,45,57)(H,46,54)(H,47,56)(H,49,50)(H,51,52)(H,59,60)(H,61,62)(H,63,64)/t24-,25+,26-,27-,31-,32-/m0/s1
InChIKey
IDJDONQLMOIRIL-JDWSTYLZSA-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-methyl-1-oxobutan-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

930.2953 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.30258 288.3
[M+Na]+ 953.28452 283.4
[M-H]- 929.28802 298.7
[M+NH4]+ 948.32912 291.0
[M+K]+ 969.25846 277.3
[M+H-H2O]+ 913.29256 264.3
[M+HCOO]- 975.29350 291.0
[M+CH3COO]- 989.30915 293.1
[M+Na-2H]- 951.26997 327.8
[M]+ 930.29475 329.8
[M]- 930.29585 329.8
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.