CID 16133967

133376-45-1

Structural Information

Molecular Formula
C59H48Cl2N8O17
SMILES
CNC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N4)C=C8)Cl)Cl)O)C(=O)N1)O
InChI
InChI=1S/C59H48Cl2N8O17/c1-63-55(79)49-32-20-29(71)21-38(74)44(32)31-14-24(4-6-36(31)72)46-56(80)69-50(59(83)68-49)51(75)25-5-9-40(34(61)15-25)86-43-18-27-17-42(52(43)76)85-39-8-2-22(10-33(39)60)11-35-53(77)65-47(57(81)67-48(27)58(82)66-46)26-12-28(70)19-30(13-26)84-41-16-23(3-7-37(41)73)45(62)54(78)64-35/h2-10,12-21,35,45-51,70-76H,11,62H2,1H3,(H,63,79)(H,64,78)(H,65,77)(H,66,82)(H,67,81)(H,68,83)(H,69,80)/t35-,45-,46-,47+,48-,49+,50+,51-/m1/s1
InChIKey
QCVXFERYANOESA-MXHKRQEISA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-N-methyl-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1210.2515 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.2588 288.0
[M+Na]+ 1233.2407 302.2
[M-H]- 1209.2442 286.6
[M+NH4]+ 1228.2853 291.5
[M+K]+ 1249.2147 283.4
[M+H-H2O]+ 1193.2488 279.6
[M+HCOO]- 1255.2497 292.1
[M+CH3COO]- 1269.2654 293.3
[M+Na-2H]- 1231.2262 291.7
[M]+ 1210.2510 302.2
[M]- 1210.2520 302.2
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.