CID 16204753

Tert-butyl n-[dichloro-heptahydroxy-(methylcarbamoyl)-hexaoxo-[?]yl]carbamate

Structural Information

Molecular Formula
C64H56Cl2N8O19
SMILES
CC(C)(C)OC(=O)N[C@@H]1C2=CC(=C(C=C2)O)OC3=CC(=CC(=C3)O)[C@H]4C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=C(C(=CC(=C9)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)C(=O)NC)O)Cl)O)OC2=C(C=C(C[C@H](C(=O)N4)NC1=O)C=C2)Cl
InChI
InChI=1S/C64H56Cl2N8O19/c1-64(2,3)93-63(89)74-49-27-7-10-40(78)44(19-27)90-33-16-29(15-31(75)22-33)50-60(86)71-51-30-20-45(91-42-11-5-25(13-36(42)65)14-38(56(82)69-50)68-58(49)84)55(81)46(21-30)92-43-12-8-28(18-37(43)66)54(80)53-62(88)72-52(57(83)67-4)35-23-32(76)24-41(79)47(35)34-17-26(6-9-39(34)77)48(59(85)73-53)70-61(51)87/h5-13,15-24,38,48-54,75-81H,14H2,1-4H3,(H,67,83)(H,68,84)(H,69,82)(H,70,87)(H,71,86)(H,72,88)(H,73,85)(H,74,89)/t38-,48-,49-,50+,51-,52+,53+,54-/m1/s1
InChIKey
FVHJFQGAHGAFBC-WAMUADQUSA-N
Compound name
tert-butyl N-[(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-52-(methylcarbamoyl)-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-henicosaen-22-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1310.3038 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1311.3111 296.9
[M+Na]+ 1333.2930 311.0
[M-H]- 1309.2965 295.9
[M+NH4]+ 1328.3376 300.3
[M+K]+ 1349.2670 291.4
[M+H-H2O]+ 1293.3011 288.1
[M+HCOO]- 1355.3020 300.7
[M+CH3COO]- 1369.3177 301.7
[M+Na-2H]- 1331.2785 300.5
[M]+ 1310.3033 310.7
[M]- 1310.3043 310.7
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.