CID 76871758

Rufomycin a

Structural Information

Molecular Formula
C54H75N9O12
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=O)C)C)CC2=CC(=C(C=C2)O)[N+](=O)[O-])CC(C)C)C)CC3=CN(C4=CC=CC=C43)C(C)(C)C5CO5
InChI
InChI=1S/C54H75N9O12/c1-12-13-17-37-47(66)59-40(26-35-27-62(54(8,9)46-29-75-46)41-18-15-14-16-36(35)41)53(72)61(11)43(22-31(4)5)50(69)58-39(24-34-19-20-45(65)42(25-34)63(73)74)48(67)55-33(7)52(71)60(10)44(23-32(6)28-64)51(70)57-38(21-30(2)3)49(68)56-37/h12-16,18-20,25,27-28,30-33,37-40,43-44,46,65H,17,21-24,26,29H2,1-11H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b13-12+/t32?,33-,37-,38?,39-,40-,43-,44-,46?/m0/s1
InChIKey
LFLLNSOGBQWVEW-OKMUAWPTSA-N
Compound name
3-[(2S,8S,11S,14S,17S,20S)-8-[(E)-but-2-enyl]-17-[(4-hydroxy-3-nitrophenyl)methyl]-1,13,20-trimethyl-5,14-bis(2-methylpropyl)-11-[[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]-2-methylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1041.5535 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.5608 285.9
[M+Na]+ 1064.5427 293.9
[M-H]- 1040.5462 280.1
[M+NH4]+ 1059.5873 286.3
[M+K]+ 1080.5167 268.6
[M+H-H2O]+ 1024.5508 258.9
[M+HCOO]- 1086.5517 286.9
[M+CH3COO]- 1100.5674 289.3
[M+Na-2H]- 1062.5282 297.9
[M]+ 1041.5530 311.1
[M]- 1041.5540 311.1
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