CID 126476635

Pseudomonyl c holothinamide

Structural Information

Molecular Formula
C31H46N2O8S2
SMILES
C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)[C@H](C)O
InChI
InChI=1S/C31H46N2O8S2/c1-19(15-24-29(38)28(37)22(17-41-24)12-10-11-20(2)21(3)34)16-26(36)40-14-9-7-5-4-6-8-13-25(35)33-27-30-23(18-42-43-30)32-31(27)39/h10-11,16,18,20-22,24,28-29,34,37-38H,4-9,12-15,17H2,1-3H3,(H,32,39)(H,33,35)/b11-10+,19-16+/t20-,21+,22+,24+,28-,29+/m1/s1
InChIKey
IWXUKMUCNIDVNW-TZXPVZFCSA-N
Compound name
[9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.26953 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.27681 250.6
[M+Na]+ 661.25875 247.7
[M-H]- 637.26225 249.3
[M+NH4]+ 656.30335 251.0
[M+K]+ 677.23269 243.1
[M+H-H2O]+ 621.26679 245.5
[M+HCOO]- 683.26773 247.9
[M+CH3COO]- 697.28338 257.6
[M+Na-2H]- 659.24420 239.9
[M]+ 638.26898 256.4
[M]- 638.27008 256.4
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.