CID 46902107

Oscillaginin a

Structural Information

Molecular Formula
C29H47ClN4O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC1=CC=C(C=C1)O)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](CCCCCCCCl)N)O
InChI
InChI=1S/C29H47ClN4O8/c1-18(2)24(26(38)32-22(29(41)42)15-12-19-10-13-20(36)14-11-19)34(3)28(40)23(17-35)33-27(39)25(37)21(31)9-7-5-4-6-8-16-30/h10-11,13-14,18,21-25,35-37H,4-9,12,15-17,31H2,1-3H3,(H,32,38)(H,33,39)(H,41,42)/t21-,22+,23+,24+,25+/m1/s1
InChIKey
QYOGCHNVZHLFTR-RYWAYVEBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

614.3082 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.31548 227.6
[M+Na]+ 637.29742 240.7
[M-H]- 613.30092 239.4
[M+NH4]+ 632.34202 236.3
[M+K]+ 653.27136 236.2
[M+H-H2O]+ 597.30546 228.6
[M+HCOO]- 659.30640 209.2
[M+CH3COO]- 673.32205 270.2
[M+Na-2H]- 635.28287 219.2
[M]+ 614.30765 218.5
[M]- 614.30875 218.5
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