CID 461669

148676-98-6

Structural Information

Molecular Formula
C41H46N2O18
SMILES
CC[C@H](C(=O)O)NC(=O)C1=C(C2=C(C=C1C)[C@@H]([C@H](C3=CC4=C(C(=C32)O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)NC)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O
InChI
InChI=1S/C41H46N2O18/c1-6-19(39(55)56)43-38(54)22-12(2)7-18-25(32(22)50)24-16(10-17-26(33(24)51)29(47)15-8-14(57-5)9-20(44)23(15)28(17)46)30(48)36(18)60-41-35(53)37(27(42-4)13(3)59-41)61-40-34(52)31(49)21(45)11-58-40/h7-10,13,19,21,27,30-31,34-37,40-42,44-45,48-53H,6,11H2,1-5H3,(H,43,54)(H,55,56)/t13-,19-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1
InChIKey
NBDSBDHOGDOOHD-JYBFNPKBSA-N
Compound name
(2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.27454 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.28182 284.8
[M+Na]+ 877.26376 288.1
[M-H]- 853.26726 283.8
[M+NH4]+ 872.30836 287.1
[M+K]+ 893.23770 283.6
[M+H-H2O]+ 837.27180 277.1
[M+HCOO]- 899.27274 287.9
[M+CH3COO]- 913.28839 290.7
[M+Na-2H]- 875.24921 313.0
[M]+ 854.27399 303.3
[M]- 854.27509 303.3
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.