CID 10509305

Microginin sd755

Structural Information

Molecular Formula
C40H61N5O9
SMILES
CCCCCC(C(C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)NC
InChI
InChI=1S/C40H61N5O9/c1-9-11-12-13-30(41-6)35(48)37(50)43-33(24(3)4)38(51)45(8)34(25(5)10-2)39(52)44(7)32(23-27-16-20-29(47)21-17-27)36(49)42-31(40(53)54)22-26-14-18-28(46)19-15-26/h14-21,24-25,30-35,41,46-48H,9-13,22-23H2,1-8H3,(H,42,49)(H,43,50)(H,53,54)/t25-,30?,31-,32-,33-,34-,35?/m0/s1
InChIKey
LGIDGQNWZFGZCH-WVNIJTHNSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-hydroxy-3-(methylamino)octanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

755.4469 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.45418 274.2
[M+Na]+ 778.43612 275.6
[M-H]- 754.43962 281.2
[M+NH4]+ 773.48072 278.4
[M+K]+ 794.41006 266.3
[M+H-H2O]+ 738.44416 252.5
[M+HCOO]- 800.44510 278.9
[M+CH3COO]- 814.46075 305.4
[M+Na-2H]- 776.42157 311.8
[M]+ 755.44635 319.6
[M]- 755.44745 319.6
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

patents stripe