CID 10102281

Microginin 51a

Structural Information

Molecular Formula
C49H68N6O11
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)N
InChI
InChI=1S/C49H68N6O11/c1-6-7-8-9-10-12-37(50)43(59)45(61)51-38(27-31-14-20-34(56)21-15-31)46(62)54(5)42(30(2)3)48(64)53(4)41(29-33-18-24-36(58)25-19-33)47(63)55-26-11-13-40(55)44(60)52-39(49(65)66)28-32-16-22-35(57)23-17-32/h14-25,30,37-43,56-59H,6-13,26-29,50H2,1-5H3,(H,51,61)(H,52,60)(H,65,66)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
KNCUIJOWAGGZPU-NKUVHBIJSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]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

916.4946 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.50188 298.8
[M+Na]+ 939.48382 300.1
[M-H]- 915.48732 306.3
[M+NH4]+ 934.52842 302.8
[M+K]+ 955.45776 293.7
[M+H-H2O]+ 899.49186 273.8
[M+HCOO]- 961.49280 302.6
[M+CH3COO]- 975.50845 304.6
[M+Na-2H]- 937.46927 331.5
[M]+ 916.49405 343.2
[M]- 916.49515 343.2
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.