CID 16133995

562105-46-8

Structural Information

Molecular Formula
C69H59Cl2N7O19
SMILES
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)NC(=O)C56CC7CC(C5)CC(C7)C6)O)O)C(=O)N[C@@H]8C9=CC(=C(C(=C9)OC2=C(C=C(C=C2)[C@H]([C@H]2C(=O)N[C@@H](C3=C(C(=CC(=C3)O)O)C3=C(C=CC(=C3)[C@H](C(=O)N2)NC8=O)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C69H59Cl2N7O19/c70-41-12-27-1-7-47(41)96-50-19-35-20-51(60(50)85)97-48-8-4-33(17-42(48)71)59(84)58-66(91)76-57(67(92)93)40-22-37(80)23-46(83)52(40)39-16-31(2-5-44(39)81)53(63(88)77-58)74-65(90)56(35)75-64(89)55-34-14-36(79)21-38(15-34)95-49-18-32(3-6-45(49)82)54(62(87)72-43(13-27)61(86)73-55)78-68(94)69-24-28-9-29(25-69)11-30(10-28)26-69/h1-8,12,14-23,28-30,43,53-59,79-85H,9-11,13,24-26H2,(H,72,87)(H,73,86)(H,74,90)(H,75,89)(H,76,91)(H,77,88)(H,78,94)(H,92,93)/t28?,29?,30?,43-,53-,54-,55+,56-,57+,58+,59-,69?/m1/s1
InChIKey
YJALLMQOGVZGJD-NNGQZRTKSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-(adamantane-1-carbonylamino)-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1359.3242 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1360.3315 309.6
[M+Na]+ 1382.3134 323.4
[M-H]- 1358.3169 310.5
[M+NH4]+ 1377.3580 313.7
[M+K]+ 1398.2874 309.3
[M+H-H2O]+ 1342.3215 307.1
[M+HCOO]- 1404.3224 313.8
[M+CH3COO]- 1418.3381 314.3
[M+Na-2H]- 1380.2989 312.4
[M]+ 1359.3237 320.9
[M]- 1359.3247 320.9
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.