CID 11766324

Microginin 299b

Structural Information

Molecular Formula
C45H66Cl2N6O10
SMILES
CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H]([C@H](CCCCCCC(Cl)Cl)N)O
InChI
InChI=1S/C45H66Cl2N6O10/c1-26(2)37(50-41(58)39(56)32(48)12-9-7-8-10-14-36(46)47)43(60)52(6)38(27(3)4)44(61)51(5)35(25-29-17-21-31(55)22-18-29)42(59)53-23-11-13-34(53)40(57)49-33(45(62)63)24-28-15-19-30(54)20-16-28/h15-22,26-27,32-39,54-56H,7-14,23-25,48H2,1-6H3,(H,49,57)(H,50,58)(H,62,63)/t32-,33-,34-,35-,37-,38-,39-/m0/s1
InChIKey
IPQXHBHVRZYMAN-RATCGQHHSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-10,10-dichloro-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-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

920.42175 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.42903 268.1
[M+Na]+ 943.41097 269.0
[M-H]- 919.41447 276.3
[M+NH4]+ 938.45557 272.4
[M+K]+ 959.38491 262.5
[M+H-H2O]+ 903.41901 245.6
[M+HCOO]- 965.41995 272.9
[M+CH3COO]- 979.43560 323.8
[M+Na-2H]- 941.39642 304.4
[M]+ 920.42120 312.7
[M]- 920.42230 312.7
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.