CID 3071394

Brn 5230979

Structural Information

Molecular Formula
C47H60N10O15S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CNC(=O)CCCCC(=O)OC6=CC=C(C=C6)[N+](=O)[O-])O)C)C(C)O
InChI
InChI=1S/C47H60N10O15S/c1-23-39(62)51-32-18-30-29-9-5-6-10-31(29)54-45(30)73-21-34(46(68)56-20-27(59)17-35(56)43(66)50-23)53-44(67)38(25(3)58)55-40(63)24(2)49-42(65)33(52-41(32)64)19-47(4,69)22-48-36(60)11-7-8-12-37(61)72-28-15-13-26(14-16-28)57(70)71/h5-6,9-10,13-16,23-25,27,32-35,38,54,58-59,69H,7-8,11-12,17-22H2,1-4H3,(H,48,60)(H,49,65)(H,50,66)(H,51,62)(H,52,64)(H,53,67)(H,55,63)
InChIKey
NXZFPQQEFFWXFN-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 6-[[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]amino]-6-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1036.396 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.4033 296.1
[M+Na]+ 1059.3852 301.5
[M-H]- 1035.3887 286.9
[M+NH4]+ 1054.4298 294.7
[M+K]+ 1075.3592 282.0
[M+H-H2O]+ 1019.3933 266.5
[M+HCOO]- 1081.3942 294.9
[M+CH3COO]- 1095.4099 297.0
[M+Na-2H]- 1057.3707 297.1
[M]+ 1036.3955 318.5
[M]- 1036.3965 318.5
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

No patent data available for this compound.