CID 175619

Serirubicin

Structural Information

Molecular Formula
C60H80N2O21
SMILES
CCC1(CC(C2=CC3=C(C(=C2C1OC4CC(C(C(O4)C)OC5CC6C(C(O5)C)OC7C(O6)CC(=O)C(O7)C)N(C)C)O)C(=O)C8=C(C3=O)C(=CC=C8)O)OC9CC(C(C(O9)C)OC1CC2C(C(O1)C)OC1C(O2)CC(=O)C(O1)C)N(C)C)O
InChI
InChI=1S/C60H80N2O21/c1-12-60(69)23-42(78-43-17-33(61(8)9)53(26(4)70-43)79-45-21-38-55(28(6)72-45)82-58-40(76-38)19-36(64)24(2)74-58)31-16-32-48(50(66)30-14-13-15-35(63)47(30)51(32)67)52(68)49(31)57(60)81-44-18-34(62(10)11)54(27(5)71-44)80-46-22-39-56(29(7)73-46)83-59-41(77-39)20-37(65)25(3)75-59/h13-16,24-29,33-34,38-46,53-59,63,68-69H,12,17-23H2,1-11H3
InChIKey
VDYRODQNFIGGDP-UHFFFAOYSA-N
Compound name
7,10-bis[[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy]-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

214
Patents

1164.5254 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1165.5327 333.5
[M+Na]+ 1187.5146 331.9
[M+NH4]+ 1182.5592 333.2
[M+K]+ 1203.4886 341.9
[M-H]- 1163.5181 329.8
[M+Na-2H]- 1185.5001 356.4
[M]+ 1164.5249 332.6
[M]- 1164.5259 332.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe