CID 5271043

Acasp-d-gla-trp-glu-cha-cyo

Structural Information

Molecular Formula
C41H53N7O17S
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=CNC2=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/C41H53N7O17S/c1-19(49)43-29(16-32(52)53)38(59)47-28(15-23(39(60)61)40(62)63)37(58)46-27(14-21-17-42-24-10-6-5-9-22(21)24)36(57)44-25(11-12-31(50)51)34(55)45-26(13-20-7-3-2-4-8-20)35(56)48-30(18-66)33(54)41(64)65/h5-6,9-10,17,20,23,25-30,42,66H,2-4,7-8,11-16,18H2,1H3,(H,43,49)(H,44,57)(H,45,55)(H,46,58)(H,47,59)(H,48,56)(H,50,51)(H,52,53)(H,60,61)(H,62,63)(H,64,65)/t25-,26-,27-,28+,29-,30-/m0/s1
InChIKey
RXJOYOWJTPTREQ-CKJBBXNYSA-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

947.32184 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.32912 285.5
[M+Na]+ 970.31106 280.0
[M-H]- 946.31456 293.1
[M+NH4]+ 965.35566 287.3
[M+K]+ 986.28500 278.7
[M+H-H2O]+ 930.31910 261.5
[M+HCOO]- 992.32004 287.2
[M+CH3COO]- 1006.3357 289.4
[M+Na-2H]- 968.29651 318.8
[M]+ 947.32129 321.5
[M]- 947.32239 321.5
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.