CID 16129726

3,10-dihydroactinomycin d 3-phenyloxazinone

Structural Information

Molecular Formula
C70H90N12O17
SMILES
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(N4)C(=C6C(=C5C)OC(=O)C(=N6)C7=CC=CC=C7)C(=O)N[C@H]8[C@H](OC(=O)[C@H](N(C(=O)CN(C(=O)[C@@H]9CCCN9C(=O)[C@@H](NC8=O)C(C)C)C)C)C(C)C)C
InChI
InChI=1S/C70H90N12O17/c1-32(2)47-66(91)81-28-20-24-42(81)64(89)77(13)30-44(83)79(15)55(34(5)6)69(94)96-38(11)49(62(87)73-47)75-60(85)41-27-26-36(9)57-52(41)72-53-46(54-59(37(10)58(53)98-57)99-68(93)51(71-54)40-22-18-17-19-23-40)61(86)76-50-39(12)97-70(95)56(35(7)8)80(16)45(84)31-78(14)65(90)43-25-21-29-82(43)67(92)48(33(3)4)74-63(50)88/h17-19,22-23,26-27,32-35,38-39,42-43,47-50,55-56,72H,20-21,24-25,28-31H2,1-16H3,(H,73,87)(H,74,88)(H,75,85)(H,76,86)/t38-,39-,42+,43+,47+,48+,49+,50+,55-,56-/m1/s1
InChIKey
VGEQFUNTHQCTFN-AISCGCKQSA-N
Compound name
10,12-dimethyl-2-oxo-3-phenyl-5-N,7-N-bis[(3S,6S,7R,10R,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]-6H-[1,4]oxazino[3,2-b]phenoxazine-5,7-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1370.6547 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1371.6620 328.0
[M+Na]+ 1393.6439 333.3
[M-H]- 1369.6474 321.9
[M+NH4]+ 1388.6885 327.3
[M+K]+ 1409.6179 309.4
[M+H-H2O]+ 1353.6520 306.4
[M+HCOO]- 1415.6529 326.7
[M+CH3COO]- 1429.6686 327.9
[M+Na-2H]- 1391.6294 334.5
[M]+ 1370.6542 348.3
[M]- 1370.6552 348.3
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