CID 6441227

Dihydromicrocystin-lr

Structural Information

Molecular Formula
C49H76N10O12
SMILES
CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/C(C)C(CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C49H76N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-32,34-38,40H,14,17,20-23,25H2,1-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+
InChIKey
XVXFRYMCSIZPFI-ORZJCNCZSA-N
Compound name
15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,5,12,19-pentamethyl-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

8
References

0
Patents

996.5644 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.57168 312.5
[M+Na]+ 1019.5536 311.5
[M-H]- 995.55712 303.0
[M+NH4]+ 1014.5982 308.1
[M+K]+ 1035.5276 287.9
[M+H-H2O]+ 979.56166 278.4
[M+HCOO]- 1041.5626 308.0
[M+CH3COO]- 1055.5783 310.0
[M+Na-2H]- 1017.5391 322.9
[M]+ 996.56385 322.3
[M]- 996.56495 322.3
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

No patent data available for this compound.