CID 71300970

Actinomycin f4

Structural Information

Molecular Formula
C62H88N12O16
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)[C@@H]6CCCN6C(=O)[C@H](NC5=O)[C@@H](C)CC)C)C)C(C)C)C)N)C)C)C(C)C)C)C)C
InChI
InChI=1S/C62H88N12O16/c1-18-30(7)43-59(84)71(15)25-38(75)69(13)26-39(76)72(16)49(28(3)4)61(86)88-34(11)45(56(81)65-43)67-54(79)36-23-22-32(9)52-47(36)64-48-41(42(63)51(78)33(10)53(48)90-52)55(80)68-46-35(12)89-62(87)50(29(5)6)73(17)40(77)27-70(14)58(83)37-21-20-24-74(37)60(85)44(31(8)19-2)66-57(46)82/h22-23,28-31,34-35,37,43-46,49-50H,18-21,24-27,63H2,1-17H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)/t30-,31-,34+,35+,37-,43+,44+,45-,46-,49-,50-/m0/s1
InChIKey
QZHOBUKTWCTIMK-NVJDOSFMSA-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]-1-N-[(3R,6S,7R,10S,16S)-3-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1256.6442 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1257.6515 356.5
[M+Na]+ 1279.6334 361.4
[M+NH4]+ 1274.6780 361.0
[M+K]+ 1295.6074 362.0
[M-H]- 1255.6369 357.5
[M+Na-2H]- 1277.6189 374.0
[M]+ 1256.6437 360.7
[M]- 1256.6447 360.7
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