CID 16133986

562105-35-5

Structural Information

Molecular Formula
C73H55Cl2N7O20
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)OCC5C6=CC=CC=C6C7=CC=CC=C57)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/C73H55Cl2N7O20/c74-46-17-30-9-15-52(46)101-55-24-35-25-56(65(55)89)102-53-16-12-33(22-47(53)75)64(88)63-71(95)80-62(72(96)97)44-27-37(84)28-51(87)57(44)43-21-31(10-13-49(43)85)58(68(92)81-63)78-70(94)61(35)79-69(93)60-34-19-36(83)26-38(20-34)100-54-23-32(11-14-50(54)86)59(67(91)76-48(18-30)66(90)77-60)82-73(98)99-29-45-41-7-3-1-5-39(41)40-6-2-4-8-42(40)45/h1-17,19-28,45,48,58-64,83-89H,18,29H2,(H,76,91)(H,77,90)(H,78,94)(H,79,93)(H,80,95)(H,81,92)(H,82,98)(H,96,97)/t48-,58-,59-,60+,61-,62+,63+,64-/m1/s1
InChIKey
FUTUPNWILRYOCM-HBRGKXDNSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-22-(9H-fluoren-9-ylmethoxycarbonylamino)-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

1419.2878 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1420.2951 295.1
[M+Na]+ 1442.2770 310.0
[M-H]- 1418.2805 296.1
[M+NH4]+ 1437.3216 299.6
[M+K]+ 1458.2510 293.5
[M+H-H2O]+ 1402.2851 288.7
[M+HCOO]- 1464.2860 299.9
[M+CH3COO]- 1478.3017 300.8
[M+Na-2H]- 1440.2625 298.7
[M]+ 1419.2873 310.6
[M]- 1419.2883 310.6
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.