CID 71300967

Actinomycin f2

Structural Information

Molecular Formula
C61H86N12O16
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(C)C)C)C)C(C)C)C)N)C)C)C(C)C)C)C)C
InChI
InChI=1S/C61H86N12O16/c1-18-30(8)43-58(83)70(15)24-37(74)68(13)25-38(75)71(16)48(28(4)5)60(85)87-33(11)44(56(81)65-43)66-53(78)35-22-21-31(9)51-46(35)63-47-40(41(62)50(77)32(10)52(47)89-51)54(79)67-45-34(12)88-61(86)49(29(6)7)72(17)39(76)26-69(14)57(82)36-20-19-23-73(36)59(84)42(27(2)3)64-55(45)80/h21-22,27-30,33-34,36,42-45,48-49H,18-20,23-26,62H2,1-17H3,(H,64,80)(H,65,81)(H,66,78)(H,67,79)/t30-,33+,34+,36-,42+,43+,44-,45-,48-,49-/m0/s1
InChIKey
VGAPFJVVEOUDPN-YRKRLMRRSA-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-[(3R,6S,7R,10S,16S)-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

3
Patents

1242.6284 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1243.6357 349.0
[M+Na]+ 1265.6176 351.9
[M-H]- 1241.6211 341.5
[M+NH4]+ 1260.6622 346.4
[M+K]+ 1281.5916 323.7
[M+H-H2O]+ 1225.6257 323.6
[M+HCOO]- 1287.6266 345.6
[M+CH3COO]- 1301.6423 346.5
[M+Na-2H]- 1263.6031 357.1
[M]+ 1242.6279 364.2
[M]- 1242.6289 364.2
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