CID 57788271

Plocabulin

Structural Information

Molecular Formula
C31H45N3O7
SMILES
C/C=C\C[C@@H](C/C=C\NC(=O)[C@H](C(C)(C)C)NC(=O)/C=C\C=C/C(=C/[C@H](C)[C@@H]1CC=C(C(=O)O1)OC)/C)OC(=O)N
InChI
InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1
InChIKey
IEKGSKLKBICCHQ-BDOJOPHNSA-N
Compound name
[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

97
Patents

571.32574 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.33302 225.5
[M+Na]+ 594.31496 243.0
[M-H]- 570.31846 238.7
[M+NH4]+ 589.35956 239.3
[M+K]+ 610.28890 237.0
[M+H-H2O]+ 554.32300 228.7
[M+HCOO]- 616.32394 231.9
[M+CH3COO]- 630.33959 263.7
[M+Na-2H]- 592.30041 219.1
[M]+ 571.32519 220.7
[M]- 571.32629 220.7
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

patents stripe