CID 5271039

Acasp-d-gla-phe-glu-cha-cyo

Structural Information

Molecular Formula
C39H52N6O17S
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](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C39H52N6O17S/c1-19(46)40-27(17-30(49)50)36(56)44-26(16-22(37(57)58)38(59)60)35(55)43-24(14-20-8-4-2-5-9-20)33(53)41-23(12-13-29(47)48)32(52)42-25(15-21-10-6-3-7-11-21)34(54)45-28(18-63)31(51)39(61)62/h2,4-5,8-9,21-28,63H,3,6-7,10-18H2,1H3,(H,40,46)(H,41,53)(H,42,52)(H,43,55)(H,44,56)(H,45,54)(H,47,48)(H,49,50)(H,57,58)(H,59,60)(H,61,62)/t23-,24-,25-,26+,27-,28-/m0/s1
InChIKey
HURRNVDSQYKYFI-XDHPVKSMSA-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-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

908.311 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.31828 279.2
[M+Na]+ 931.30022 273.0
[M-H]- 907.30372 287.0
[M+NH4]+ 926.34482 280.8
[M+K]+ 947.27416 269.0
[M+H-H2O]+ 891.30826 255.7
[M+HCOO]- 953.30920 281.0
[M+CH3COO]- 967.32485 283.4
[M+Na-2H]- 929.28567 318.1
[M]+ 908.31045 314.0
[M]- 908.31155 314.0
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.