CID 146683718

Anabaenolysin d

Structural Information

Molecular Formula
C31H47N5O9
SMILES
CCCCCCCC/C=C/C=C/C=C/CC1C(C(=O)NC2CC(=O)OC2C(C(=O)N[C@H](C(=O)NCC(=O)N1)CCC(=O)N)O)O
InChI
InChI=1S/C31H47N5O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26(40)30(43)36-22-18-25(39)45-28(22)27(41)31(44)35-21(16-17-23(32)37)29(42)33-19-24(38)34-20/h9-14,20-22,26-28,40-41H,2-8,15-19H2,1H3,(H2,32,37)(H,33,42)(H,34,38)(H,35,44)(H,36,43)/b10-9+,12-11+,14-13+/t20?,21-,22?,26?,27?,28?/m0/s1
InChIKey
BIUCFVAFOCEXJD-IYYVNUIDSA-N
Compound name
3-[(11S)-4,14-dihydroxy-3,7,10,13,17-pentaoxo-5-[(2E,4E,6E)-pentadeca-2,4,6-trienyl]-16-oxa-2,6,9,12-tetrazabicyclo[13.3.0]octadecan-11-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.3374 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.34468 253.7
[M+Na]+ 656.32662 251.9
[M-H]- 632.33012 242.8
[M+NH4]+ 651.37122 243.9
[M+K]+ 672.30056 245.0
[M+H-H2O]+ 616.33466 249.3
[M+HCOO]- 678.33560 249.1
[M+CH3COO]- 692.35125 254.6
[M+Na-2H]- 654.31207 258.3
[M]+ 633.33685 250.8
[M]- 633.33795 250.8
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.