CID 146683792

Microginin kr604

Structural Information

Molecular Formula
C32H52N4O7
SMILES
CCCCCCC[C@@H]([C@@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)O)NC
InChI
InChI=1S/C32H52N4O7/c1-6-7-8-9-10-12-24(33-4)28(38)29(39)34-25(20-22-14-16-23(37)17-15-22)30(40)35(5)27(19-21(2)3)31(41)36-18-11-13-26(36)32(42)43/h14-17,21,24-28,33,37-38H,6-13,18-20H2,1-5H3,(H,34,39)(H,42,43)/t24-,25+,26-,27-,28-/m0/s1
InChIKey
GPDYVBKEQKRQEM-IXSXPGEMSA-N
Compound name
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S,3S)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.3836 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.39088 249.1
[M+Na]+ 627.37282 241.3
[M-H]- 603.37632 248.9
[M+NH4]+ 622.41742 247.5
[M+K]+ 643.34676 242.8
[M+H-H2O]+ 587.38086 240.1
[M+HCOO]- 649.38180 227.5
[M+CH3COO]- 663.39745 269.9
[M+Na-2H]- 625.35827 234.3
[M]+ 604.38305 248.8
[M]- 604.38415 248.8
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.