CID 56841897

Microcystin

Structural Information

Molecular Formula
C49H74N10O12
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](N(C1=O)C)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C
InChI
InChI=1S/C49H74N10O12/c1-26(2)23-36-45(66)57-40(48(70)71)30(6)41(62)55-35(17-14-22-52-49(50)51)44(65)54-34(19-18-27(3)24-28(4)38(60)25-33-15-12-11-13-16-33)29(5)46(67)59(10)37(47(68)69)20-21-39(61)58(9)32(8)43(64)53-31(7)42(63)56-36/h11-13,15-16,18-19,24,26,28-31,34-38,40,60H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,63)(H,57,66)(H,68,69)(H,70,71)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31-,34-,35-,36-,37+,38-,40+/m0/s1
InChIKey
SRUWWOSWHXIIIA-UKPGNTDSSA-N
Compound name
(5S,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19,21-pentamethyl-2-methylidene-8-(2-methylpropyl)-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
3
Annotation Hits

1211
References

2853
Patents

994.54877 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.55605 312.6
[M+Na]+ 1017.5380 311.8
[M-H]- 993.54149 303.5
[M+NH4]+ 1012.5826 308.3
[M+K]+ 1033.5119 287.8
[M+H-H2O]+ 977.54603 279.0
[M+HCOO]- 1039.5470 308.3
[M+CH3COO]- 1053.5626 310.2
[M+Na-2H]- 1015.5234 323.2
[M]+ 994.54822 322.7
[M]- 994.54932 322.7
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