CID 16134024

Amino-dichloro-[(4-decanoylpiperazin-1-yl)methyl]-heptahydroxy-hexaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C73H73Cl2N9O19
SMILES
CCCCCCCCCC(=O)N1CCN(CC1)CC2=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)N)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)O)O
InChI
InChI=1S/C73H73Cl2N9O19/c1-2-3-4-5-6-7-8-9-56(89)84-20-18-83(19-21-84)33-44-50(88)32-43-57(65(44)91)42-26-36(12-14-48(42)86)59-69(95)82-63(72(98)81-62(43)73(99)100)64(90)37-13-17-52(46(75)27-37)103-55-30-39-29-54(66(55)92)102-51-16-10-34(22-45(51)74)23-47-67(93)78-60(70(96)80-61(39)71(97)79-59)38-24-40(85)31-41(25-38)101-53-28-35(11-15-49(53)87)58(76)68(94)77-47/h10-17,22,24-32,47,58-64,85-88,90-92H,2-9,18-21,23,33,76H2,1H3,(H,77,94)(H,78,93)(H,79,97)(H,80,96)(H,81,98)(H,82,95)(H,99,100)/t47-,58-,59-,60+,61-,62+,63+,64-/m1/s1
InChIKey
RZVWMZPZSBBDFY-IAJWYUDSSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decanoylpiperazin-1-yl)methyl]-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1449.44 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1450.4473 299.2
[M+Na]+ 1472.4292 313.1
[M-H]- 1448.4327 297.3
[M+NH4]+ 1467.4738 302.3
[M+K]+ 1488.4032 293.4
[M+H-H2O]+ 1432.4373 290.7
[M+HCOO]- 1494.4382 302.6
[M+CH3COO]- 1508.4539 303.5
[M+Na-2H]- 1470.4147 302.0
[M]+ 1449.4395 312.4
[M]- 1449.4405 312.4
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.