CID 146683730

Microginin 770

Structural Information

Molecular Formula
C41H63N5O9
SMILES
CCCCCCCC(C(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)NC
InChI
InChI=1S/C41H63N5O9/c1-7-8-9-10-11-12-31(42-6)36(49)40(53)46-35(26(4)5)39(52)44-33(23-25(2)3)38(51)43-32(22-17-27-13-18-29(47)19-14-27)37(50)45-34(41(54)55)24-28-15-20-30(48)21-16-28/h13-16,18-21,25-26,31-36,42,47-49H,7-12,17,22-24H2,1-6H3,(H,43,51)(H,44,52)(H,45,50)(H,46,53)(H,54,55)
InChIKey
YSNCVQPXJAIHHN-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]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

769.4626 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.46988 274.1
[M+Na]+ 792.45182 275.3
[M-H]- 768.45532 279.1
[M+NH4]+ 787.49642 277.6
[M+K]+ 808.42576 267.8
[M+H-H2O]+ 752.45986 252.2
[M+HCOO]- 814.46080 278.1
[M+CH3COO]- 828.47645 303.5
[M+Na-2H]- 790.43727 310.5
[M]+ 769.46205 314.6
[M]- 769.46315 314.6
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

No patent data available for this compound.