CID 145997933

[d-asp3,e-dhb7]-microcystin-rr

Structural Information

Molecular Formula
C48H73N13O12
SMILES
C/C=C/1\C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1)C(=O)O)C)/C=C/C(=C/C(C)C(CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)C
InChI
InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,26-23+,31-7+
InChIKey
JIVQGWHGELHXHV-HCYRQVSSSA-N
Compound name
(2E)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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

0
References

18
Patents

1023.5502 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.5575 307.7
[M+Na]+ 1046.5394 303.8
[M-H]- 1022.5429 297.2
[M+NH4]+ 1041.5840 302.4
[M+K]+ 1062.5134 286.7
[M+H-H2O]+ 1006.5475 272.4
[M+HCOO]- 1068.5484 302.1
[M+CH3COO]- 1082.5641 304.1
[M+Na-2H]- 1044.5249 322.7
[M]+ 1023.5497 315.5
[M]- 1023.5507 315.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe