CID 21602045

Micromide

Structural Information

Molecular Formula
C49H73N7O7S
SMILES
CCC[C@H](CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N(C)CC3=NC=CS3)OC
InChI
InChI=1S/C49H73N7O7S/c1-13-21-37(63-12)30-40(57)51-38(28-35-22-17-15-18-23-35)46(59)55(10)43(33(5)6)45(58)52-42(32(3)4)48(61)56(11)44(34(7)14-2)49(62)54(9)39(29-36-24-19-16-20-25-36)47(60)53(8)31-41-50-26-27-64-41/h15-20,22-27,32-34,37-39,42-44H,13-14,21,28-31H2,1-12H3,(H,51,57)(H,52,58)/t34-,37+,38-,39-,42-,43+,44-/m0/s1
InChIKey
ZPBVMFSLPZDOHZ-GNUBDBAHSA-N
Compound name
(3R)-3-methoxy-N-[(2S)-1-[methyl-[(2R)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

75
Patents

903.52924 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.53652 298.6
[M+Na]+ 926.51846 303.1
[M-H]- 902.52196 310.0
[M+NH4]+ 921.56306 305.4
[M+K]+ 942.49240 291.6
[M+H-H2O]+ 886.52650 276.1
[M+HCOO]- 948.52744 305.1
[M+CH3COO]- 962.54309 334.4
[M+Na-2H]- 924.50391 335.3
[M]+ 903.52869 362.3
[M]- 903.52979 362.3
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