CID 16133954

562105-33-3

Structural Information

Molecular Formula
C76H73Cl2N9O19
SMILES
CCCCC1=CC=C(C=C1)CNCC2=C(C=C3[C@H](NC(=O)[C@@H]4[C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C1=CC(=CC(=C1)OC1=C(C=CC(=C1)[C@H](C(=O)N9)NC(=O)OC(C)(C)C)O)O)C(=O)N[C@H]7C(=O)N[C@H](C1=CC(=C(C=C1)O)C3=C2O)C(=O)N4)C=C8)Cl)Cl)O)C(=O)NC)O
InChI
InChI=1S/C76H73Cl2N9O19/c1-6-7-8-34-9-11-35(12-10-34)32-80-33-46-52(91)31-45-58(66(46)93)44-25-37(14-17-50(44)89)59-71(98)86-64(74(101)85-63(45)69(96)79-5)65(92)39-16-20-54(48(78)26-39)105-57-29-41-28-56(67(57)94)104-53-19-13-36(21-47(53)77)22-49-68(95)82-61(72(99)84-62(41)73(100)83-59)40-23-42(88)30-43(24-40)103-55-27-38(15-18-51(55)90)60(70(97)81-49)87-75(102)106-76(2,3)4/h9-21,23-31,49,59-65,80,88-94H,6-8,22,32-33H2,1-5H3,(H,79,96)(H,81,97)(H,82,95)(H,83,100)(H,84,99)(H,85,101)(H,86,98)(H,87,102)/t49-,59-,60-,61+,62-,63+,64+,65-/m1/s1
InChIKey
KCQICHSTQWOVND-TZOUMCJZSA-N
Compound name
tert-butyl N-[(1S,2R,19R,22R,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-52-(methylcarbamoyl)-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1485.44 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1486.4473 302.8
[M+Na]+ 1508.4292 317.3
[M-H]- 1484.4327 302.6
[M+NH4]+ 1503.4738 306.6
[M+K]+ 1524.4032 298.1
[M+H-H2O]+ 1468.4373 294.1
[M+HCOO]- 1530.4382 306.8
[M+CH3COO]- 1544.4539 307.6
[M+Na-2H]- 1506.4147 308.7
[M]+ 1485.4395 318.0
[M]- 1485.4405 318.0
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.