CID 3063064

Fluoroactinomycin x2

Structural Information

Molecular Formula
C62H83FN12O17
SMILES
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CC(=O)CN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)F
InChI
InChI=1S/C62H83FN12O17/c1-25(2)42-59(86)74-19-17-18-36(74)57(84)70(13)23-38(77)72(15)48(27(5)6)61(88)90-31(11)44(55(82)66-42)68-53(80)34-21-35(63)29(9)51-46(34)65-47-40(41(64)50(79)30(10)52(47)92-51)54(81)69-45-32(12)91-62(89)49(28(7)8)73(16)39(78)24-71(14)58(85)37-20-33(76)22-75(37)60(87)43(26(3)4)67-56(45)83/h21,25-28,31-32,36-37,42-45,48-49H,17-20,22-24,64H2,1-16H3,(H,66,82)(H,67,83)(H,68,80)(H,69,81)
InChIKey
PDOLXCBSVPYAHO-UHFFFAOYSA-N
Compound name
2-amino-7-fluoro-4,6-dimethyl-3-oxo-1-N-[7,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1286.5983 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1287.6056 345.2
[M+Na]+ 1309.5875 348.8
[M-H]- 1285.5910 339.1
[M+NH4]+ 1304.6321 343.5
[M+K]+ 1325.5615 324.6
[M+H-H2O]+ 1269.5956 321.5
[M+HCOO]- 1331.5965 342.6
[M+CH3COO]- 1345.6122 343.4
[M+Na-2H]- 1307.5730 351.8
[M]+ 1286.5978 360.3
[M]- 1286.5988 360.3
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.