CID 461700

153619-40-0

Structural Information

Molecular Formula
C37H37NO18
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=C2C=C(C(=C5O)C(=O)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC=C6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C37H37NO18/c1-10-6-15-22(29(48)19(10)35(52)38-8-18(41)42)21-13(7-14-23(30(21)49)25(44)12-4-3-5-16(39)20(12)26(14)45)27(46)33(15)55-37-32(51)34(24(43)11(2)54-37)56-36-31(50)28(47)17(40)9-53-36/h3-7,11,17,24,27-28,31-34,36-37,39-40,43,46-51H,8-9H2,1-2H3,(H,38,52)(H,41,42)/t11-,17-,24+,27+,28+,31-,32-,33+,34+,36+,37+/m1/s1
InChIKey
DTXGEHVQSHGNMI-PEKIDXKVSA-N
Compound name
2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

783.20105 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.20833 267.1
[M+Na]+ 806.19027 270.6
[M-H]- 782.19377 264.8
[M+NH4]+ 801.23487 269.1
[M+K]+ 822.16421 266.4
[M+H-H2O]+ 766.19831 259.8
[M+HCOO]- 828.19925 270.3
[M+CH3COO]- 842.21490 273.6
[M+Na-2H]- 804.17572 292.2
[M]+ 783.20050 282.4
[M]- 783.20160 282.4
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.