CID 5271061

Suc-d-gla-dif-glu-cha-cyo

Structural Information

Molecular Formula
C43H53N5O17S
SMILES
C1CCC(CC1)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(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NOC(=O)CCC(=O)O
InChI
InChI=1S/C43H53N5O17S/c49-31(50)17-16-27(37(55)45-28(20-23-10-4-1-5-11-23)38(56)46-30(22-66)36(54)43(63)64)44-40(58)35(34(24-12-6-2-7-13-24)25-14-8-3-9-15-25)47-39(57)29(21-26(41(59)60)42(61)62)48-65-33(53)19-18-32(51)52/h2-3,6-9,12-15,23,26-30,34-35,48,66H,1,4-5,10-11,16-22H2,(H,44,58)(H,45,55)(H,46,56)(H,47,57)(H,49,50)(H,51,52)(H,59,60)(H,61,62)(H,63,64)/t27-,28-,29+,30-,35-/m0/s1
InChIKey
AIXPZAFBVOEHNV-XETZKGOTSA-N
Compound name
2-[(2R)-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-3,3-diphenylpropan-2-yl]amino]-2-(3-carboxypropanoyloxyamino)-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

943.31573 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.32301 286.4
[M+Na]+ 966.30495 282.5
[M-H]- 942.30845 294.8
[M+NH4]+ 961.34955 288.8
[M+K]+ 982.27889 276.6
[M+H-H2O]+ 926.31299 262.0
[M+HCOO]- 988.31393 288.9
[M+CH3COO]- 1002.3296 291.2
[M+Na-2H]- 964.29040 323.3
[M]+ 943.31518 324.6
[M]- 943.31628 324.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.