CID 16133987

562105-36-6

Structural Information

Molecular Formula
C69H59Cl2N7O20
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)OC56CC7CC(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/C69H59Cl2N7O20/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)98-69-24-28-9-29(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
NRCGIFQLRHJGPK-NNGQZRTKSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-(1-adamantyloxycarbonylamino)-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

1375.3192 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1376.3265 310.0
[M+Na]+ 1398.3084 323.8
[M-H]- 1374.3119 310.9
[M+NH4]+ 1393.3530 314.1
[M+K]+ 1414.2824 309.7
[M+H-H2O]+ 1358.3165 307.5
[M+HCOO]- 1420.3174 314.2
[M+CH3COO]- 1434.3331 314.7
[M+Na-2H]- 1396.2939 312.8
[M]+ 1375.3187 321.1
[M]- 1375.3197 321.1
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.