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

1
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

patents stripe