CID 139587197

Microcystin-fa

Structural Information

Molecular Formula
C49H65N7O12
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=CC=CC=C2)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C49H65N7O12/c1-27(24-28(2)39(68-9)26-35-18-14-11-15-19-35)20-21-36-29(3)42(58)53-37(48(64)65)22-23-40(57)56(8)33(7)46(62)51-32(6)45(61)54-38(25-34-16-12-10-13-17-34)47(63)55-41(49(66)67)30(4)43(59)50-31(5)44(60)52-36/h10-21,24,28-32,36-39,41H,7,22-23,25-26H2,1-6,8-9H3,(H,50,59)(H,51,62)(H,52,60)(H,53,58)(H,54,61)(H,55,63)(H,64,65)(H,66,67)/b21-20+,27-24+/t28-,29-,30-,31-,32+,36-,37+,38-,39-,41+/m0/s1
InChIKey
CQSVGARFVXWFCH-MGMRBZFQSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-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

52
Patents

943.4691 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.47638 292.6
[M+Na]+ 966.45832 295.2
[M-H]- 942.46182 283.2
[M+NH4]+ 961.50292 289.1
[M+K]+ 982.43226 267.1
[M+H-H2O]+ 926.46636 258.9
[M+HCOO]- 988.46730 289.7
[M+CH3COO]- 1002.4830 292.2
[M+Na-2H]- 964.44377 296.4
[M]+ 943.46855 302.3
[M]- 943.46965 302.3
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