CID 175779

1-hydroxyserirubicin

Structural Information

Molecular Formula
C60H80N2O22
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(C=CC(=C8C3=O)O)O)OC9CC(C(C(O9)C)OC1CC2C(C(O1)C)OC1C(O2)CC(=O)C(O1)C)N(C)C)O
InChI
InChI=1S/C60H80N2O22/c1-12-60(70)22-41(79-42-16-31(61(8)9)53(25(4)71-42)80-44-20-37-55(27(6)73-44)83-58-39(77-37)18-35(65)23(2)75-58)29-15-30-46(52(69)49-34(64)14-13-33(63)48(49)50(30)67)51(68)47(29)57(60)82-43-17-32(62(10)11)54(26(5)72-43)81-45-21-38-56(28(7)74-45)84-59-40(78-38)19-36(66)24(3)76-59/h13-15,23-28,31-32,37-45,53-59,63-64,68,70H,12,16-22H2,1-11H3
InChIKey
ZOAWPNFRCKMMNQ-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-1,4,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

1180.5203 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1181.5276 334.2
[M+Na]+ 1203.5095 332.7
[M+NH4]+ 1198.5541 334.1
[M+K]+ 1219.4835 342.6
[M-H]- 1179.5130 330.6
[M+Na-2H]- 1201.4950 357.6
[M]+ 1180.5198 333.5
[M]- 1180.5208 333.5
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