CID 135397902

Salmochelin s2

Structural Information

Molecular Formula
C42H49N3O26
SMILES
C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C42H49N3O26/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65)/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1
InChIKey
KOWIASWMTAELML-VUCKQUTDSA-N
Compound name
(2S)-3-[(2S)-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxy-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]propanoyl]oxy-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1011.26044 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.2677 296.7
[M+Na]+ 1034.2497 301.6
[M+NH4]+ 1029.2943 302.4
[M+K]+ 1050.2236 301.8
[M-H]- 1010.2532 297.3
[M+Na-2H]- 1032.2351 326.4
[M]+ 1011.2599 301.3
[M]- 1011.2610 301.3
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.