CID 5271041

Acasp-d-gla-nap-glu-cha-cyo

Structural Information

Molecular Formula
C42H52N6O17S
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](C1=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/C42H52N6O17S/c1-20(49)43-29(18-32(52)53)37(57)46-28(17-25(40(60)61)41(62)63)38(58)48-33(24-13-7-11-22-10-5-6-12-23(22)24)39(59)44-26(14-15-31(50)51)35(55)45-27(16-21-8-3-2-4-9-21)36(56)47-30(19-66)34(54)42(64)65/h5-7,10-13,21,25-30,33,66H,2-4,8-9,14-19H2,1H3,(H,43,49)(H,44,59)(H,45,55)(H,46,57)(H,47,56)(H,48,58)(H,50,51)(H,52,53)(H,60,61)(H,62,63)(H,64,65)/t26-,27-,28+,29-,30-,33-/m0/s1
InChIKey
LCZCRQAXQDQTMX-YBFSCQBFSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(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-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

944.311 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.31828 286.6
[M+Na]+ 967.30022 281.1
[M-H]- 943.30372 294.8
[M+NH4]+ 962.34482 288.6
[M+K]+ 983.27416 277.0
[M+H-H2O]+ 927.30826 263.0
[M+HCOO]- 989.30920 288.6
[M+CH3COO]- 1003.3249 290.9
[M+Na-2H]- 965.28567 325.3
[M]+ 944.31045 323.9
[M]- 944.31155 323.9
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.