CID 101763507

Salmochelin s4

Structural Information

Molecular Formula
C42H47N3O25
SMILES
C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)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)NC(=O)C6=C(C(=CC=C6)O)O
InChI
InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1
InChIKey
NIGHGCIRXQBJIN-VUCKQUTDSA-N
Compound name
N-[(3S,7S,11S)-7-[(2,3-dihydroxybenzoyl)amino]-11-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

59
Patents

993.2499 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.25718 319.4
[M+Na]+ 1016.2391 320.8
[M-H]- 992.24262 320.3
[M+NH4]+ 1011.2837 320.6
[M+K]+ 1032.2131 314.8
[M+H-H2O]+ 976.24716 308.6
[M+HCOO]- 1038.2481 320.4
[M+CH3COO]- 1052.2638 322.2
[M+Na-2H]- 1014.2246 350.5
[M]+ 993.24935 330.6
[M]- 993.25045 330.6
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

patents stripe