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 308.6
[M+Na]+ 1034.5686 313.9
[M+NH4]+ 1029.6132 312.4
[M+K]+ 1050.5425 312.4
[M-H]- 1010.5721 307.8
[M+Na-2H]- 1032.5540 322.2
[M]+ 1011.5788 311.4
[M]- 1011.5799 311.4
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