CID 461684

148677-08-1

Structural Information

Molecular Formula
C38H42N2O19S
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)NCS(=O)(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI
InChI=1S/C38H42N2O19S/c1-11-5-17-23(30(47)20(11)36(51)40-10-60(52,53)54)22-15(8-16-24(31(22)48)27(44)14-6-13(55-4)7-18(41)21(14)26(16)43)28(45)34(17)58-38-33(50)35(25(39-3)12(2)57-38)59-37-32(49)29(46)19(42)9-56-37/h5-8,12,19,25,28-29,32-35,37-39,41-42,45-50H,9-10H2,1-4H3,(H,40,51)(H,52,53,54)/t12-,19-,25+,28+,29+,32-,33-,34+,35+,37+,38+/m1/s1
InChIKey
QYUXRNXLAYLFCR-KIPZKQHLSA-N
Compound name
[[(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]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

862.21027 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.21755 283.0
[M+Na]+ 885.19949 288.4
[M-H]- 861.20299 281.7
[M+NH4]+ 880.24409 285.9
[M+K]+ 901.17343 282.7
[M+H-H2O]+ 845.20753 276.8
[M+HCOO]- 907.20847 286.7
[M+CH3COO]- 921.22412 289.5
[M+Na-2H]- 883.18494 309.0
[M]+ 862.20972 301.5
[M]- 862.21082 301.5
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.