CID 157328

Wp631

Structural Information

Molecular Formula
C62H64N2O20
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NCC6=CC=C(C=C6)CN[C@H]7C[C@@H](O[C@H]([C@H]7O)C)O[C@H]8C[C@@](CC9=C8C(=C1C(=C9O)C(=O)C2=C(C1=O)C(=CC=C2)OC)O)(C(=O)C)O)O
InChI
InChI=1S/C62H64N2O20/c1-25-51(67)35(17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-36-18-42(82-26(2)52(36)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/t25-,26-,35-,36-,39-,40-,41-,42-,51+,52+,61-,62-/m0/s1
InChIKey
HTOLWQNKVYAHLB-MJSRGEEMSA-N
Compound name
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-[[4-[[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]methyl]phenyl]methylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

0
Patents

1156.4053 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1157.4126 340.5
[M+Na]+ 1179.3945 347.8
[M-H]- 1155.3980 342.1
[M+NH4]+ 1174.4391 344.3
[M+K]+ 1195.3685 337.3
[M+H-H2O]+ 1139.4026 332.2
[M+HCOO]- 1201.4035 343.9
[M+CH3COO]- 1215.4192 345.1
[M+Na-2H]- 1177.3800 367.3
[M]+ 1156.4048 365.1
[M]- 1156.4058 365.1
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

No patent data available for this compound.