CID 5271042

Acasp-d-gla-nal-glu-cha-cyo

Structural Information

Molecular Formula
C43H54N6O17S
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=CC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C43H54N6O17S/c1-21(50)44-31(19-34(53)54)40(60)48-30(18-26(41(61)62)42(63)64)39(59)47-29(17-24-12-7-11-23-10-5-6-13-25(23)24)38(58)45-27(14-15-33(51)52)36(56)46-28(16-22-8-3-2-4-9-22)37(57)49-32(20-67)35(55)43(65)66/h5-7,10-13,22,26-32,67H,2-4,8-9,14-20H2,1H3,(H,44,50)(H,45,58)(H,46,56)(H,47,59)(H,48,60)(H,49,57)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H,65,66)/t27-,28-,29-,30+,31-,32-/m0/s1
InChIKey
MMCBTUICBZGYHT-BCLKUREPSA-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]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

958.3266 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.33388 289.2
[M+Na]+ 981.31582 283.7
[M-H]- 957.31932 297.4
[M+NH4]+ 976.36042 291.2
[M+K]+ 997.28976 279.5
[M+H-H2O]+ 941.32386 265.5
[M+HCOO]- 1003.3248 291.2
[M+CH3COO]- 1017.3405 293.4
[M+Na-2H]- 979.30127 328.0
[M]+ 958.32605 326.4
[M]- 958.32715 326.4
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.