CID 139588249

[d-asp3]-microcystin-wr

Structural Information

Molecular Formula
C53H71N11O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CNC3=CC=CC=C32)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C53H71N11O12/c1-29(24-30(2)43(76-7)25-34-14-9-8-10-15-34)19-20-37-31(3)46(67)61-40(51(72)73)21-22-45(66)64(6)33(5)48(69)58-32(4)47(68)62-41(26-35-28-57-38-17-12-11-16-36(35)38)50(71)63-42(52(74)75)27-44(65)59-39(49(70)60-37)18-13-23-56-53(54)55/h8-12,14-17,19-20,24,28,30-32,37,39-43,57H,5,13,18,21-23,25-27H2,1-4,6-7H3,(H,58,69)(H,59,65)(H,60,70)(H,61,67)(H,62,68)(H,63,71)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,29-24+/t30-,31-,32+,37-,39-,40+,41-,42+,43-/m0/s1
InChIKey
JFISXJSHBWUTGA-DUJZQNBCSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1053.5283 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.5356 304.9
[M+Na]+ 1076.5175 306.3
[M-H]- 1052.5210 295.6
[M+NH4]+ 1071.5621 301.5
[M+K]+ 1092.4915 285.9
[M+H-H2O]+ 1036.5256 270.1
[M+HCOO]- 1098.5265 301.4
[M+CH3COO]- 1112.5422 303.4
[M+Na-2H]- 1074.5030 309.4
[M]+ 1053.5278 319.0
[M]- 1053.5288 319.0
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.