CID 5277655

(2s)-2-[(e,1s)-1-[[(1s)-1-[[4-[(9h-fluoren-9-yloxycarbonylamino)methyl]phenyl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]-10-oxo-heptadec-2-enyl]-2-hydroxy-butanedioic acid

Structural Information

Molecular Formula
C46H56N2O11
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)CNC(=O)OC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C46H56N2O11/c1-2-3-4-7-10-17-33(49)18-11-8-5-6-9-12-23-38(46(58,44(55)56)29-40(50)51)42(52)48-39(43(53)54)28-31-24-26-32(27-25-31)30-47-45(57)59-41-36-21-15-13-19-34(36)35-20-14-16-22-37(35)41/h12-16,19-27,38-39,41,58H,2-11,17-18,28-30H2,1H3,(H,47,57)(H,48,52)(H,50,51)(H,53,54)(H,55,56)/b23-12+/t38-,39+,46+/m1/s1
InChIKey
QYQZDBYHXURUGM-LEHYZYOVSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-[(9H-fluoren-9-yloxycarbonylamino)methyl]phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.3884 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.39568 268.0
[M+Na]+ 835.37762 272.6
[M-H]- 811.38112 272.0
[M+NH4]+ 830.42222 271.6
[M+K]+ 851.35156 265.3
[M+H-H2O]+ 795.38566 247.3
[M+HCOO]- 857.38660 272.6
[M+CH3COO]- 871.40225 297.8
[M+Na-2H]- 833.36307 291.1
[M]+ 812.38785 298.3
[M]- 812.38895 298.3
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.