CID 168010265

Microginin 299c

Structural Information

Molecular Formula
C45H68N6O10
SMILES
CCCCCCCC([C@H](C(=O)NC(C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)N
InChI
InChI=1S/C45H68N6O10/c1-8-9-10-11-12-14-33(46)39(54)41(56)48-37(27(2)3)43(58)50(7)38(28(4)5)44(59)49(6)36(26-30-18-22-32(53)23-19-30)42(57)51-24-13-15-35(51)40(55)47-34(45(60)61)25-29-16-20-31(52)21-17-29/h16-23,27-28,33-39,52-54H,8-15,24-26,46H2,1-7H3,(H,47,55)(H,48,56)(H,60,61)/t33?,34?,35?,36?,37?,38-,39+/m0/s1
InChIKey
DTXKFCMLEVLURZ-GEZLEYCYSA-N
Compound name
2-[[1-[2-[[(2S)-2-[[2-[[(2R)-3-amino-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.4997 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.50698 289.6
[M+Na]+ 875.48892 289.9
[M-H]- 851.49242 296.8
[M+NH4]+ 870.53352 293.3
[M+K]+ 891.46286 283.6
[M+H-H2O]+ 835.49696 265.8
[M+HCOO]- 897.49790 293.4
[M+CH3COO]- 911.51355 320.0
[M+Na-2H]- 873.47437 322.8
[M]+ 852.49915 333.7
[M]- 852.50025 333.7
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.