CID 16134016

Amino-[4-[(4-butylphenyl)methoxy]piperazine-1-carbonyl]-dichloro-heptahydroxy-[?]hexone

Structural Information

Molecular Formula
C73H67Cl2N9O18
SMILES
CCCCC1=CC=C(C=C1)CON2CCN(CC2)C(=O)[C@@H]3C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@@H]6C(=O)N[C@@H]([C@@H](C7=CC(=C(C=C7)OC8=CC9=CC(=C8O)OC1=C(C=C(C[C@@H]2C(=O)N[C@@H](C4=CC(=CC(=C4)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@H]9C(=O)N6)C=C1)Cl)Cl)O)C(=O)N3)O
InChI
InChI=1S/C73H67Cl2N9O18/c1-2-3-4-34-5-7-35(8-6-34)33-99-84-19-17-83(18-20-84)73(98)63-46-31-43(86)32-52(89)58(46)45-25-38(11-13-50(45)87)60-69(94)82-64(72(97)81-63)65(90)39-12-16-54(48(75)26-39)102-57-29-41-28-56(66(57)91)101-53-15-9-36(21-47(53)74)22-49-67(92)78-61(70(95)80-62(41)71(96)79-60)40-23-42(85)30-44(24-40)100-55-27-37(10-14-51(55)88)59(76)68(93)77-49/h5-16,21,23-32,49,59-65,85-91H,2-4,17-20,22,33,76H2,1H3,(H,77,93)(H,78,92)(H,79,96)(H,80,95)(H,81,97)(H,82,94)/t49-,59-,60-,61+,62-,63+,64+,65-/m1/s1
InChIKey
XCLPXPCLERVFSH-TZOUMCJZSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-52-[4-[(4-butylphenyl)methoxy]piperazine-1-carbonyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-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-21,35,38,54,56,59-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1427.3981 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1428.4054 293.8
[M+Na]+ 1450.3873 307.9
[M-H]- 1426.3908 292.2
[M+NH4]+ 1445.4319 297.2
[M+K]+ 1466.3613 288.8
[M+H-H2O]+ 1410.3954 285.5
[M+HCOO]- 1472.3963 297.6
[M+CH3COO]- 1486.4120 298.6
[M+Na-2H]- 1448.3728 296.9
[M]+ 1427.3976 308.3
[M]- 1427.3986 308.3
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.