CID 636710

Malevamide d

Structural Information

Molecular Formula
C40H68N4O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)O[C@@H](CC2=CC=CC=C2)CO)OC)OC)C(C)C)N(C)C
InChI
InChI=1S/C40H68N4O8/c1-13-27(6)36(42(8)9)38(47)41-34(25(2)3)39(48)43(10)35(26(4)5)32(50-11)23-33(46)44-21-17-20-31(44)37(51-12)28(7)40(49)52-30(24-45)22-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-32,34-37,45H,13,17,20-24H2,1-12H3,(H,41,47)/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1
InChIKey
LERBYHJLOKXDNI-UUFHNPECSA-N
Compound name
[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

732.5037 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.51098 260.0
[M+Na]+ 755.49292 280.5
[M-H]- 731.49642 275.7
[M+NH4]+ 750.53752 287.3
[M+K]+ 771.46686 279.3
[M+H-H2O]+ 715.50096 270.3
[M+HCOO]- 777.50190 239.9
[M+CH3COO]- 791.51755 300.2
[M+Na-2H]- 753.47837 254.2
[M]+ 732.50315 259.9
[M]- 732.50425 259.9
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