CID 16133743

Amino-dichloro-heptahydroxy-n-norbornan-2-yl-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C65H56Cl2N8O17
SMILES
C1CC2CC1CC2NC(=O)[C@@H]3C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@@H]6C(=O)N[C@@H]([C@@H](C7=CC(=C(C=C7)OC8=CC9=CC(=C8O)OC1=C(C=C(C[C@@H]2C(=O)N[C@@H](C4=CC(=CC(=C4)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@H]9C(=O)N6)C=C1)Cl)Cl)O)C(=O)N3)O
InChI
InChI=1S/C65H56Cl2N8O17/c66-38-12-26-2-9-45(38)91-48-20-32-21-49(58(48)82)92-46-10-6-30(18-39(46)67)57(81)56-65(89)74-55(64(88)69-40-13-25-1-3-27(40)11-25)37-23-34(77)24-44(80)50(37)36-17-29(5-7-42(36)78)52(61(85)75-56)72-63(87)54(32)73-62(86)53-31-15-33(76)22-35(16-31)90-47-19-28(4-8-43(47)79)51(68)60(84)70-41(14-26)59(83)71-53/h2,4-10,12,15-25,27,40-41,51-57,76-82H,1,3,11,13-14,68H2,(H,69,88)(H,70,84)(H,71,83)(H,72,87)(H,73,86)(H,74,89)(H,75,85)/t25?,27?,40?,41-,51-,52-,53+,54-,55+,56+,57-/m1/s1
InChIKey
GMZJVCVKYUXOHI-BBJVENMGSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(2-bicyclo[2.2.1]heptanyl)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-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

0
References

0
Patents

1290.3141 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1291.3214 295.3
[M+Na]+ 1313.3033 310.0
[M-H]- 1289.3068 295.3
[M+NH4]+ 1308.3479 299.5
[M+K]+ 1329.2773 295.0
[M+H-H2O]+ 1273.3114 288.4
[M+HCOO]- 1335.3123 299.8
[M+CH3COO]- 1349.3280 300.7
[M+Na-2H]- 1311.2888 297.5
[M]+ 1290.3136 309.2
[M]- 1290.3146 309.2
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.