CID 16134017

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

Structural Information

Molecular Formula
C72H73Cl2N9O17
SMILES
CCCCCCCCCCN1CCN(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/C72H73Cl2N9O17/c1-2-3-4-5-6-7-8-9-18-82-19-21-83(22-20-82)72(97)62-45-33-42(85)34-51(88)57(45)44-27-37(12-14-49(44)86)59-68(93)81-63(71(96)80-62)64(89)38-13-17-53(47(74)28-38)100-56-31-40-30-55(65(56)90)99-52-16-10-35(23-46(52)73)24-48-66(91)77-60(69(94)79-61(40)70(95)78-59)39-25-41(84)32-43(26-39)98-54-29-36(11-15-50(54)87)58(75)67(92)76-48/h10-17,23,25-34,48,58-64,84-90H,2-9,18-22,24,75H2,1H3,(H,76,92)(H,77,91)(H,78,95)(H,79,94)(H,80,96)(H,81,93)/t48-,58-,59-,60+,61-,62+,63+,64-/m1/s1
InChIKey
HHAOQQRNPVOZGL-HBRGKXDNSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-52-(4-decylpiperazine-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

1405.4502 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1406.4575 298.0
[M+Na]+ 1428.4394 311.8
[M-H]- 1404.4429 295.6
[M+NH4]+ 1423.4840 301.0
[M+K]+ 1444.4134 292.2
[M+H-H2O]+ 1388.4475 289.3
[M+HCOO]- 1450.4484 301.3
[M+CH3COO]- 1464.4641 302.3
[M+Na-2H]- 1426.4249 300.2
[M]+ 1405.4497 311.3
[M]- 1405.4507 311.3
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.