CID 44825956

Oscillaginin b

Structural Information

Molecular Formula
C29H48N4O8
SMILES
CCCCCCC[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC1=CC=C(C=C1)O)C(=O)O)O)N
InChI
InChI=1S/C29H48N4O8/c1-5-6-7-8-9-10-21(30)25(36)27(38)32-23(17-34)28(39)33(4)24(18(2)3)26(37)31-22(29(40)41)16-13-19-11-14-20(35)15-12-19/h11-12,14-15,18,21-25,34-36H,5-10,13,16-17,30H2,1-4H3,(H,31,37)(H,32,38)(H,40,41)/t21-,22+,23+,24+,25+/m1/s1
InChIKey
FAFNVISAZDFOJC-RYWAYVEBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.3472 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35448 224.3
[M+Na]+ 603.33642 237.0
[M-H]- 579.33992 235.6
[M+NH4]+ 598.38102 232.4
[M+K]+ 619.31036 232.0
[M+H-H2O]+ 563.34446 224.8
[M+HCOO]- 625.34540 205.5
[M+CH3COO]- 639.36105 267.3
[M+Na-2H]- 601.32187 215.6
[M]+ 580.34665 212.9
[M]- 580.34775 212.9
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.