CID 101619976

Microcystin wr

Structural Information

Molecular Formula
C54H73N11O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([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)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C54H73N11O12/c1-29(25-30(2)43(77-8)26-35-15-10-9-11-16-35)20-21-38-31(3)46(67)62-41(52(73)74)22-23-44(66)65(7)34(6)49(70)59-33(5)48(69)63-42(27-36-28-58-39-18-13-12-17-37(36)39)51(72)64-45(53(75)76)32(4)47(68)61-40(50(71)60-38)19-14-24-57-54(55)56/h9-13,15-18,20-21,25,28,30-33,38,40-43,45,58H,6,14,19,22-24,26-27H2,1-5,7-8H3,(H,59,70)(H,60,71)(H,61,68)(H,62,67)(H,63,69)(H,64,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,29-25+/t30-,31-,32-,33+,38-,40-,41+,42-,43-,45+/m0/s1
InChIKey
UGNOHFGJSOFQHC-ZISXDMAXSA-N
Compound name
(5R,8S,11R,12S,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]-1,5,12,19-tetramethyl-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

1
References

8
Patents

1067.5441 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1068.5514 309.1
[M+Na]+ 1090.5333 310.9
[M-H]- 1066.5368 300.1
[M+NH4]+ 1085.5779 305.9
[M+K]+ 1106.5073 289.9
[M+H-H2O]+ 1050.5414 274.6
[M+HCOO]- 1112.5423 305.7
[M+CH3COO]- 1126.5580 307.6
[M+Na-2H]- 1088.5188 314.2
[M]+ 1067.5436 323.5
[M]- 1067.5446 323.5
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

patents stripe