CID 16133744

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

Structural Information

Molecular Formula
C69H62Cl2N8O17
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)NCC23CC4CC(C2)CC(C4)C3)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C69H62Cl2N8O17/c70-42-12-28-1-7-48(42)95-51-19-36-20-52(61(51)86)96-49-8-4-34(17-43(49)71)60(85)59-68(93)78-58(64(89)73-27-69-24-29-9-30(25-69)11-31(10-29)26-69)41-22-38(81)23-47(84)53(41)40-16-33(3-5-45(40)82)55(65(90)79-59)76-67(92)57(36)77-66(91)56-35-14-37(80)21-39(15-35)94-50-18-32(2-6-46(50)83)54(72)63(88)74-44(13-28)62(87)75-56/h1-8,12,14-23,29-31,44,54-60,80-86H,9-11,13,24-27,72H2,(H,73,89)(H,74,88)(H,75,87)(H,76,92)(H,77,91)(H,78,93)(H,79,90)/t29?,30?,31?,44-,54-,55-,56+,57-,58+,59+,60-,69?/m1/s1
InChIKey
DYCNRYAUNDFZEL-YWNFXJEPSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-N-(1-adamantylmethyl)-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

1344.361 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1345.3683 308.3
[M+Na]+ 1367.3502 322.1
[M-H]- 1343.3537 309.0
[M+NH4]+ 1362.3948 312.4
[M+K]+ 1383.3242 308.4
[M+H-H2O]+ 1327.3583 305.7
[M+HCOO]- 1389.3592 312.5
[M+CH3COO]- 1403.3749 313.0
[M+Na-2H]- 1365.3357 311.6
[M]+ 1344.3605 319.7
[M]- 1344.3615 319.7
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.