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 351.0
[M+Na]+ 1279.6334 354.0
[M-H]- 1255.6369 343.5
[M+NH4]+ 1274.6780 348.5
[M+K]+ 1295.6074 325.6
[M+H-H2O]+ 1239.6415 325.6
[M+HCOO]- 1301.6424 347.5
[M+CH3COO]- 1315.6581 348.4
[M+Na-2H]- 1277.6189 359.3
[M]+ 1256.6437 366.2
[M]- 1256.6447 366.2
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