CID 76871757

Rufomycin b

Structural Information

Molecular Formula
C54H77N9O10
SMILES
C/C=C/C[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)N1)CC(C)C)CC(C)C)C)C)CC2=CC(=C(C=C2)O)[N+](=O)[O-])CC(C)C)C)CC3=CN(C4=CC=CC=C43)C(C)(C)C=C
InChI
InChI=1S/C54H77N9O10/c1-14-16-20-38-47(65)59-41(29-36-30-62(54(10,11)15-2)42-21-18-17-19-37(36)42)53(71)61(13)45(26-33(7)8)51(69)58-40(27-35-22-23-46(64)43(28-35)63(72)73)48(66)55-34(9)52(70)60(12)44(25-32(5)6)50(68)57-39(24-31(3)4)49(67)56-38/h14-19,21-23,28,30-34,38-41,44-45,64H,2,20,24-27,29H2,1,3-13H3,(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,59,65)/b16-14+/t34-,38-,39?,40-,41-,44-,45-/m0/s1
InChIKey
HCKHGXRBMDZKJV-YOHGAQRXSA-N
Compound name
(3S,6S,9S,12S,15S,21S)-15-[(E)-but-2-enyl]-6-[(4-hydroxy-3-nitrophenyl)methyl]-1,3,10-trimethyl-12-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-9,18,21-tris(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1011.57935 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5866 302.7
[M+Na]+ 1034.5686 309.7
[M-H]- 1010.5721 295.9
[M+NH4]+ 1029.6132 302.5
[M+K]+ 1050.5425 282.7
[M+H-H2O]+ 994.57661 274.6
[M+HCOO]- 1056.5776 302.7
[M+CH3COO]- 1070.5932 304.9
[M+Na-2H]- 1032.5540 311.9
[M]+ 1011.5788 329.7
[M]- 1011.5799 329.7
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