CID 16133741

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

Structural Information

Molecular Formula
C70H64Cl2N8O17
SMILES
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)[C@@H]4C5=C(C(=CC(=C5)O)O)C6=C(C=CC(=C6)[C@@H]7C(=O)N[C@@H]([C@@H](C8=CC(=C(C=C8)OC9=CC1=CC(=C9O)OC2=C(C=C(C[C@@H]3C(=O)N[C@@H](C5=CC(=CC(=C5)OC5=C(C=CC(=C5)[C@H](C(=O)N3)N)O)O)C(=O)N[C@H]1C(=O)N7)C=C2)Cl)Cl)O)C(=O)N4)O
InChI
InChI=1S/C70H64Cl2N8O17/c1-28(70-25-30-10-31(26-70)12-32(11-30)27-70)74-68(93)59-42-23-39(82)24-48(85)54(42)41-17-34(4-6-46(41)83)56-65(90)80-60(69(94)79-59)61(86)35-5-9-50(44(72)18-35)97-53-21-37-20-52(62(53)87)96-49-8-2-29(13-43(49)71)14-45-63(88)76-57(66(91)78-58(37)67(92)77-56)36-15-38(81)22-40(16-36)95-51-19-33(3-7-47(51)84)55(73)64(89)75-45/h2-9,13,15-24,28,30-32,45,55-61,81-87H,10-12,14,25-27,73H2,1H3,(H,74,93)(H,75,89)(H,76,88)(H,77,92)(H,78,91)(H,79,94)(H,80,90)/t28?,30?,31?,32?,45-,55-,56-,57+,58-,59+,60+,61-,70?/m1/s1
InChIKey
ZFKMXKRSDOCPRV-VMRHWEQSSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-N-[1-(1-adamantyl)ethyl]-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

0
References

0
Patents

1358.3767 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1359.3840 309.0
[M+Na]+ 1381.3659 322.8
[M-H]- 1357.3694 309.9
[M+NH4]+ 1376.4105 313.2
[M+K]+ 1397.3399 309.1
[M+H-H2O]+ 1341.3740 306.4
[M+HCOO]- 1403.3749 313.3
[M+CH3COO]- 1417.3906 313.8
[M+Na-2H]- 1379.3514 312.5
[M]+ 1358.3762 320.8
[M]- 1358.3772 320.8
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.