CID 200246

Actinomycin f3

Structural Information

Molecular Formula
C60H86N12O16
SMILES
CCC(C)C1C(=O)N(CC(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C2=C3C(=C(C=C2)C)OC4=C(C(=O)C(=C(C4=N3)C(=O)NC5C(OC(=O)C(N(C(=O)CN(C(=O)CN(C(=O)C(NC5=O)C(C)CC)C)C)C)C(C)C)C)N)C)C)C(C)C)C)C)C
InChI
InChI=1S/C60H86N12O16/c1-19-29(7)42-57(82)69(15)23-36(73)67(13)25-38(75)71(17)48(27(3)4)59(84)86-33(11)44(55(80)63-42)65-53(78)35-22-21-31(9)51-46(35)62-47-40(41(61)50(77)32(10)52(47)88-51)54(79)66-45-34(12)87-60(85)49(28(5)6)72(18)39(76)26-68(14)37(74)24-70(16)58(83)43(30(8)20-2)64-56(45)81/h21-22,27-30,33-34,42-45,48-49H,19-20,23-26,61H2,1-18H3,(H,63,80)(H,64,81)(H,65,78)(H,66,79)
InChIKey
BKOZKMRTNVHEBM-UHFFFAOYSA-N
Compound name
2-amino-1-N,9-N-bis(12-butan-2-yl-4,7,10,16-tetramethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl)-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1230.6284 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1231.6357 356.7
[M+Na]+ 1253.6176 359.2
[M-H]- 1229.6211 348.6
[M+NH4]+ 1248.6622 353.6
[M+K]+ 1269.5916 326.5
[M+H-H2O]+ 1213.6257 330.8
[M+HCOO]- 1275.6266 352.6
[M+CH3COO]- 1289.6423 353.4
[M+Na-2H]- 1251.6031 367.0
[M]+ 1230.6279 371.4
[M]- 1230.6289 371.4
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