CID 171990487

Microginin 784

Structural Information

Molecular Formula
C42H65N5O9
SMILES
CCCCCCC[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)NC
InChI
InChI=1S/C42H65N5O9/c1-8-9-10-11-12-13-32(43-6)37(50)40(53)45-34(24-26(2)3)41(54)47(7)36(27(4)5)39(52)44-33(23-18-28-14-19-30(48)20-15-28)38(51)46-35(42(55)56)25-29-16-21-31(49)22-17-29/h14-17,19-22,26-27,32-37,43,48-50H,8-13,18,23-25H2,1-7H3,(H,44,52)(H,45,53)(H,46,51)(H,55,56)/t32-,33+,34+,35+,36+,37+/m1/s1
InChIKey
ZUNLFDJRRFFCDB-PSENWEFQSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.4782 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.48548 278.2
[M+Na]+ 806.46742 279.6
[M-H]- 782.47092 284.3
[M+NH4]+ 801.51202 282.0
[M+K]+ 822.44136 271.0
[M+H-H2O]+ 766.47546 256.3
[M+HCOO]- 828.47640 282.5
[M+CH3COO]- 842.49205 308.2
[M+Na-2H]- 804.45287 315.4
[M]+ 783.47765 321.1
[M]- 783.47875 321.1
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.