CID 10843502

Microginin 51b

Structural Information

Molecular Formula
C50H70N6O11
SMILES
CCCCCCC[C@@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)O)NC
InChI
InChI=1S/C50H70N6O11/c1-7-8-9-10-11-13-38(51-4)44(60)46(62)52-39(28-32-15-21-35(57)22-16-32)47(63)55(6)43(31(2)3)49(65)54(5)42(30-34-19-25-37(59)26-20-34)48(64)56-27-12-14-41(56)45(61)53-40(50(66)67)29-33-17-23-36(58)24-18-33/h15-26,31,38-44,51,57-60H,7-14,27-30H2,1-6H3,(H,52,62)(H,53,61)(H,66,67)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
DHZQUBRGHKSKJI-VLOLPVCOSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-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

930.51025 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.51753 301.6
[M+Na]+ 953.49947 303.0
[M-H]- 929.50297 309.3
[M+NH4]+ 948.54407 305.6
[M+K]+ 969.47341 296.0
[M+H-H2O]+ 913.50751 276.7
[M+HCOO]- 975.50845 305.4
[M+CH3COO]- 989.52410 307.4
[M+Na-2H]- 951.48492 334.5
[M]+ 930.50970 346.1
[M]- 930.51080 346.1
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.