CID 6474400

Leptomycin b derivative

Structural Information

Molecular Formula
C35H53NO8
SMILES
CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)OC)/C)O)/C)/C=C/[C@@H]1[C@H](C(CC(=O)O1)C[N+](=O)[O-])C
InChI
InChI=1S/C35H53NO8/c1-10-29(14-15-31-27(7)30(21-36(41)42)20-33(38)44-31)18-23(3)13-11-12-22(2)16-25(5)34(39)28(8)35(40)26(6)17-24(4)19-32(37)43-9/h11-12,14-16,18-19,23,25-28,30-31,35,40H,10,13,17,20-21H2,1-9H3/b12-11+,15-14+,22-16+,24-19+,29-18-/t23-,25-,26+,27+,28-,30?,31-,35-/m1/s1
InChIKey
UPIVDRFRMQEVGK-WPGQQDCLSA-N
Compound name
methyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,3S)-3-methyl-4-(nitromethyl)-6-oxooxan-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.37714 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.38442 232.2
[M+Na]+ 638.36636 244.4
[M-H]- 614.36986 241.8
[M+NH4]+ 633.41096 252.3
[M+K]+ 654.34030 247.6
[M+H-H2O]+ 598.37440 232.2
[M+HCOO]- 660.37534 231.4
[M+CH3COO]- 674.39099 260.0
[M+Na-2H]- 636.35181 225.8
[M]+ 615.37659 229.2
[M]- 615.37769 229.2
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.