CID 16133740

N-(1-adamantyl)-amino-dichloro-heptahydroxy-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C68H60Cl2N8O17
SMILES
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=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)NC23CC4CC(C2)CC(C4)C3)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C68H60Cl2N8O17/c69-41-12-27-1-7-47(41)94-50-19-35-20-51(60(50)85)95-48-8-4-33(17-42(48)70)59(84)58-66(91)76-57(67(92)78-68-24-28-9-29(25-68)11-30(10-28)26-68)40-22-37(80)23-46(83)52(40)39-16-32(3-5-44(39)81)54(63(88)77-58)74-65(90)56(35)75-64(89)55-34-14-36(79)21-38(15-34)93-49-18-31(2-6-45(49)82)53(71)62(87)72-43(13-27)61(86)73-55/h1-8,12,14-23,28-30,43,53-59,79-85H,9-11,13,24-26,71H2,(H,72,87)(H,73,86)(H,74,90)(H,75,89)(H,76,91)(H,77,88)(H,78,92)/t28?,29?,30?,43-,53-,54-,55+,56-,57+,58+,59-,68?/m1/s1
InChIKey
IQHZCDZBPKMZER-SMHMPUDISA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-N-(1-adamantyl)-22-amino-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

1
References

0
Patents

1330.3453 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1331.3526 307.7
[M+Na]+ 1353.3345 321.5
[M-H]- 1329.3380 308.4
[M+NH4]+ 1348.3791 311.9
[M+K]+ 1369.3085 307.9
[M+H-H2O]+ 1313.3426 305.2
[M+HCOO]- 1375.3435 312.0
[M+CH3COO]- 1389.3592 312.5
[M+Na-2H]- 1351.3200 311.0
[M]+ 1330.3448 319.2
[M]- 1330.3458 319.2
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.