CID 16133736

Amino-dichloro-(4-decanoylpiperazine-1-carbonyl)-heptahydroxy-[?]hexone

Structural Information

Molecular Formula
C72H71Cl2N9O18
SMILES
CCCCCCCCCC(=O)N1CCN(CC1)C(=O)[C@@H]2C3=C(C(=CC(=C3)O)O)C4=C(C=CC(=C4)[C@@H]5C(=O)N[C@@H]([C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(C[C@@H]1C(=O)N[C@@H](C3=CC(=CC(=C3)OC3=C(C=CC(=C3)[C@H](C(=O)N1)N)O)O)C(=O)N[C@H]8C(=O)N5)C=C9)Cl)Cl)O)C(=O)N2)O
InChI
InChI=1S/C72H71Cl2N9O18/c1-2-3-4-5-6-7-8-9-56(89)82-18-20-83(21-19-82)72(98)62-44-32-41(85)33-50(88)57(44)43-26-36(12-14-48(43)86)59-68(94)81-63(71(97)80-62)64(90)37-13-17-52(46(74)27-37)101-55-30-39-29-54(65(55)91)100-51-16-10-34(22-45(51)73)23-47-66(92)77-60(69(95)79-61(39)70(96)78-59)38-24-40(84)31-42(25-38)99-53-28-35(11-15-49(53)87)58(75)67(93)76-47/h10-17,22,24-33,47,58-64,84-88,90-91H,2-9,18-21,23,75H2,1H3,(H,76,93)(H,77,92)(H,78,96)(H,79,95)(H,80,97)(H,81,94)/t47-,58-,59-,60+,61-,62+,63+,64-/m1/s1
InChIKey
IDUCNRFCVYHCJR-IAJWYUDSSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-52-(4-decanoylpiperazine-1-carbonyl)-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

1419.4294 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1420.4367 298.0
[M+Na]+ 1442.4186 311.7
[M-H]- 1418.4221 296.0
[M+NH4]+ 1437.4632 301.0
[M+K]+ 1458.3926 292.1
[M+H-H2O]+ 1402.4267 289.3
[M+HCOO]- 1464.4276 301.4
[M+CH3COO]- 1478.4433 302.3
[M+Na-2H]- 1440.4041 300.5
[M]+ 1419.4289 311.5
[M]- 1419.4299 311.5
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.