CID 5480381

153619-18-2

Structural Information

Molecular Formula
C45H57N4O18
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C(C(=C(C(=C25)N)C)C(=O)N[C@H](C)C(=O)O)O)O)C(=O)C6=CC(=C(C(=C6C4=O)O)C[N+](C)(C)C)OC)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N(C)C
InChI
InChI=1S/C45H56N4O18/c1-14-23(42(60)47-15(2)43(61)62)36(56)27-24-17(10-18-26(37(24)57)32(52)19-11-22(63-9)20(12-49(6,7)8)33(53)25(19)31(18)51)34(54)40(28(27)29(14)46)66-45-39(59)41(30(48(4)5)16(3)65-45)67-44-38(58)35(55)21(50)13-64-44/h10-11,15-16,21,30,34-35,38-41,44-45,50,54-55,58-59H,12-13H2,1-9H3,(H6-,46,47,51,52,53,56,57,60,61,62)/p+1/t15-,16-,21-,30+,34+,35+,38-,39-,40+,41+,44+,45+/m1/s1
InChIKey
KOYHAARAHGXYNN-IHEAHZCQSA-O
Compound name
[(5S,6S)-4-amino-2-[[(1R)-1-carboxyethyl]carbamoyl]-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-10-yl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

941.36676 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.37404 301.9
[M+Na]+ 964.35598 307.4
[M-H]- 940.35948 302.8
[M+NH4]+ 959.40058 306.3
[M+K]+ 980.32992 301.9
[M+H-H2O]+ 924.36402 295.0
[M+HCOO]- 986.36496 306.5
[M+CH3COO]- 1000.3806 308.8
[M+Na-2H]- 962.34143 337.9
[M]+ 941.36621 336.1
[M]- 941.36731 336.1
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

No patent data available for this compound.