CID 6441244

7-desmethylmicrocystin lr

Structural Information

Molecular Formula
C48H72N10O12
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)NC(=O)CC[C@@H](NC1=O)C(=O)O)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)OC)/C
InChI
InChI=1S/C48H72N10O12/c1-25(2)22-36-45(65)58-39(47(68)69)29(6)41(61)55-34(16-13-21-51-48(49)50)44(64)54-33(18-17-26(3)23-27(4)37(70-9)24-32-14-11-10-12-15-32)28(5)40(60)56-35(46(66)67)19-20-38(59)52-30(7)42(62)53-31(8)43(63)57-36/h10-12,14-15,17-18,23,25,27-29,31,33-37,39H,7,13,16,19-22,24H2,1-6,8-9H3,(H,52,59)(H,53,62)(H,54,64)(H,55,61)(H,56,60)(H,57,63)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-23+/t27-,28-,29-,31+,33-,34-,35+,36+,37-,39+/m0/s1
InChIKey
WLWITBHAANNFHV-YNYQYFAYSA-N
Compound name
(5R,8R,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-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
2
Annotation Hits

2
References

0
Patents

980.53314 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.54042 305.8
[M+Na]+ 1003.5224 304.2
[M-H]- 979.52586 295.9
[M+NH4]+ 998.56696 301.1
[M+K]+ 1019.4963 281.8
[M+H-H2O]+ 963.53040 271.3
[M+HCOO]- 1025.5313 301.2
[M+CH3COO]- 1039.5470 303.3
[M+Na-2H]- 1001.5078 315.7
[M]+ 980.53259 314.7
[M]- 980.53369 314.7
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

No patent data available for this compound.