CID 3010820

Wo-00208198

Structural Information

Molecular Formula
C40H63N7O14
SMILES
CCCC(C(=O)C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C40H63N7O14/c1-5-11-25(34(55)39(60)41-21-32(53)54)43-37(58)29-14-9-10-19-47(29)40(61)28(20-24-12-7-6-8-13-24)45-38(59)33(22(2)3)46-36(57)27(16-18-31(51)52)44-35(56)26(42-23(4)48)15-17-30(49)50/h22,24-29,33H,5-21H2,1-4H3,(H,41,60)(H,42,48)(H,43,58)(H,44,56)(H,45,59)(H,46,57)(H,49,50)(H,51,52)(H,53,54)/t25?,26-,27-,28-,29-,33-/m0/s1
InChIKey
YSDXLWYNDMTCNG-GDAILFLLSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

865.4433 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.45058 278.2
[M+Na]+ 888.43252 270.4
[M-H]- 864.43602 281.5
[M+NH4]+ 883.47712 277.9
[M+K]+ 904.40646 266.1
[M+H-H2O]+ 848.44056 254.0
[M+HCOO]- 910.44150 278.3
[M+CH3COO]- 924.45715 280.9
[M+Na-2H]- 886.41797 314.4
[M]+ 865.44275 306.0
[M]- 865.44385 306.0
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.