CID 155802011

Nodularin-r-cys

Structural Information

Molecular Formula
C44H67N9O12S
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)C(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C(C)SC[C@@H](C(=O)O)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C44H67N9O12S/c1-23(20-24(2)33(65-7)21-28-12-9-8-10-13-28)15-16-30-25(3)37(55)51-32(42(61)62)17-18-34(54)53(6)36(27(5)66-22-29(45)41(59)60)40(58)52-35(43(63)64)26(4)38(56)50-31(39(57)49-30)14-11-19-48-44(46)47/h8-10,12-13,15-16,20,24-27,29-33,35-36H,11,14,17-19,21-22,45H2,1-7H3,(H,49,57)(H,50,56)(H,51,55)(H,52,58)(H,59,60)(H,61,62)(H,63,64)(H4,46,47,48)/b16-15+,23-20+/t24-,25-,26-,27?,29-,30-,31-,32+,33-,35+,36?/m0/s1
InChIKey
CGPOBYMVGINFLN-WZEZKXEESA-N
Compound name
(5R,6S,9S,12S,13S,16R)-2-[1-[(2R)-2-amino-2-carboxyethyl]sulfanylethyl]-9-[3-(diaminomethylideneamino)propyl]-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

945.463 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.47028 304.9
[M+Na]+ 968.45222 305.2
[M-H]- 944.45572 299.8
[M+NH4]+ 963.49682 303.0
[M+K]+ 984.42616 285.5
[M+H-H2O]+ 928.46026 274.0
[M+HCOO]- 990.46120 303.0
[M+CH3COO]- 1004.4769 305.0
[M+Na-2H]- 966.43767 323.2
[M]+ 945.46245 325.7
[M]- 945.46355 325.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.