CID 146683717

Anabaenolysin c

Structural Information

Molecular Formula
C31H45N5O9
SMILES
C=CCCCCCC/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/C31H45N5O9/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/h2,9-14,20-22,26-28,40-41H,1,3-8,15-19H2,(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
LRCNGMYPFPDQLQ-IYYVNUIDSA-N
Compound name
3-[(11S)-4,14-dihydroxy-3,7,10,13,17-pentaoxo-5-[(2E,4E,6E)-pentadeca-2,4,6,14-tetraenyl]-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

631.3217 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.32898 252.8
[M+Na]+ 654.31092 253.5
[M-H]- 630.31442 241.9
[M+NH4]+ 649.35552 243.0
[M+K]+ 670.28486 243.7
[M+H-H2O]+ 614.31896 248.4
[M+HCOO]- 676.31990 248.4
[M+CH3COO]- 690.33555 254.2
[M+Na-2H]- 652.29637 256.8
[M]+ 631.32115 249.4
[M]- 631.32225 249.4
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.