CID 146683887

Brintonamide d

Structural Information

Molecular Formula
C48H66N6O10
SMILES
CCC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)OC)OC(=O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C48H66N6O10/c1-9-32(4)42(64-41(56)25-24-34-18-12-10-13-19-34)47(61)53-26-16-22-36(53)43(57)49-30-40(55)51(6)38(28-31(2)3)44(58)50-33(5)45(59)52(7)39(29-35-20-14-11-15-21-35)46(60)54-27-17-23-37(54)48(62)63-8/h10-15,18-21,24-25,31-33,36-39,42H,9,16-17,22-23,26-30H2,1-8H3,(H,49,57)(H,50,58)/b25-24+
InChIKey
BLBGDRJUWRFEDQ-OCOZRVBESA-N
Compound name
methyl 1-[2-[methyl-[2-[[4-methyl-2-[methyl-[2-[[1-[3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxypentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.4841 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.49138 285.1
[M+Na]+ 909.47332 286.1
[M-H]- 885.47682 292.5
[M+NH4]+ 904.51792 288.8
[M+K]+ 925.44726 279.0
[M+H-H2O]+ 869.48136 260.5
[M+HCOO]- 931.48230 289.0
[M+CH3COO]- 945.49795 321.9
[M+Na-2H]- 907.45877 310.5
[M]+ 886.48355 328.4
[M]- 886.48465 328.4
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.