CID 71300966

Actinomycin f1

Structural Information

Molecular Formula
C59H84N12O16
SMILES
CC[C@H](C)[C@@H]1C(=O)N(CC(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C2=C3C(=C(C=C2)C)OC4=C(C(=O)C(=C(C4=N3)C(=O)N[C@H]5[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)CN(C(=O)[C@H](NC5=O)C(C)C)C)C)C)C(C)C)C)N)C)C)C(C)C)C)C)C
InChI
InChI=1S/C59H84N12O16/c1-19-29(8)42-57(82)69(16)23-36(73)67(14)25-38(75)70(17)47(27(4)5)58(83)85-32(11)43(55(80)63-42)64-52(77)34-21-20-30(9)50-45(34)61-46-39(40(60)49(76)31(10)51(46)87-50)53(78)65-44-33(12)86-59(84)48(28(6)7)71(18)37(74)24-66(13)35(72)22-68(15)56(81)41(26(2)3)62-54(44)79/h20-21,26-29,32-33,41-44,47-48H,19,22-25,60H2,1-18H3,(H,62,79)(H,63,80)(H,64,77)(H,65,78)/t29-,32+,33+,41+,42+,43-,44-,47-,48-/m0/s1
InChIKey
CQWJGMPBDQNEKC-UKCZNJPKSA-N
Compound name
2-amino-9-N-[(3S,12R,15S,16R)-12-[(2S)-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-oxo-1-N-[(3S,12R,15S,16R)-4,7,10,16-tetramethyl-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

329
Patents

1216.6128 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1217.6201 349.2
[M+Na]+ 1239.6020 353.6
[M+NH4]+ 1234.6466 353.5
[M+K]+ 1255.5760 354.6
[M-H]- 1215.6055 349.8
[M+Na-2H]- 1237.5875 369.8
[M]+ 1216.6123 353.1
[M]- 1216.6133 353.1
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