CID 163191522

Microginin 99b

Structural Information

Molecular Formula
C40H57Cl2N5O8
SMILES
CC(C)C[C@@H](C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C[C@@H](CCCCCCC(Cl)Cl)N
InChI
InChI=1S/C40H57Cl2N5O8/c1-25(2)21-32(38(52)46(3)34(23-27-14-18-30(49)19-15-27)39(53)47-20-8-10-33(47)40(54)55)45-37(51)31(22-26-12-16-29(48)17-13-26)44-36(50)24-28(43)9-6-4-5-7-11-35(41)42/h12-19,25,28,31-35,48-49H,4-11,20-24,43H2,1-3H3,(H,44,50)(H,45,51)(H,54,55)/t28-,31+,32+,33?,34+/m1/s1
InChIKey
OTFWURFIRFWLHX-BIXNBRSVSA-N
Compound name
1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-amino-10,10-dichlorodecanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.3584 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.36568 247.1
[M+Na]+ 828.34762 250.5
[M-H]- 804.35112 251.9
[M+NH4]+ 823.39222 251.2
[M+K]+ 844.32156 244.2
[M+H-H2O]+ 788.35566 226.1
[M+HCOO]- 850.35660 252.3
[M+CH3COO]- 864.37225 301.4
[M+Na-2H]- 826.33307 278.5
[M]+ 805.35785 285.4
[M]- 805.35895 285.4
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.