CID 5327475

Chembl127045

Structural Information

Molecular Formula
C40H54N4O12
SMILES
CC([C@H](NC(=O)[C@H](OCC1=CC=C(C=C1)/C=C/C(=O)OC)[C@H](O)[C@@H](O)[C@@H](OCC2=CC=C(C=C2)/C=C/C(=O)OC)C(=O)N[C@H](C(=O)NC)C(C)C)C(=O)NC)C
InChI
InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1
InChIKey
BIPBOTWHSNMRCV-ZKKZGDMFSA-N
Compound name
methyl (E)-3-[4-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methoxy]-1,6-bis[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1,6-dioxohexan-2-yl]oxymethyl]phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

782.37384 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.38112 269.1
[M+Na]+ 805.36306 269.4
[M-H]- 781.36656 275.5
[M+NH4]+ 800.40766 272.4
[M+K]+ 821.33700 259.4
[M+H-H2O]+ 765.37110 247.4
[M+HCOO]- 827.37204 273.1
[M+CH3COO]- 841.38769 301.9
[M+Na-2H]- 803.34851 303.5
[M]+ 782.37329 307.6
[M]- 782.37439 307.6
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

patents stripe