CID 146683784

Microginin kr781

Structural Information

Molecular Formula
C42H63N5O9
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)N[C@@H](CC3=CC=C(C=C3)O)C(=O)OC)O)NC
InChI
InChI=1S/C42H63N5O9/c1-7-8-9-10-11-13-32(43-4)37(50)39(52)44-33(25-28-15-19-30(48)20-16-28)40(53)46(5)36(24-27(2)3)41(54)47-23-12-14-35(47)38(51)45-34(42(55)56-6)26-29-17-21-31(49)22-18-29/h15-22,27,32-37,43,48-50H,7-14,23-26H2,1-6H3,(H,44,52)(H,45,51)/t32-,33+,34+,35+,36+,37-/m1/s1
InChIKey
FSQHYAPXIVZVRY-OBWIRWOGSA-N
Compound name
methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-2-hydroxy-3-(methylamino)decanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.4626 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.46988 275.1
[M+Na]+ 804.45182 277.4
[M-H]- 780.45532 279.6
[M+NH4]+ 799.49642 278.5
[M+K]+ 820.42576 270.4
[M+H-H2O]+ 764.45986 252.5
[M+HCOO]- 826.46080 279.0
[M+CH3COO]- 840.47645 303.7
[M+Na-2H]- 802.43727 303.9
[M]+ 781.46205 312.9
[M]- 781.46315 312.9
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.