CID 16133726

Amino-dichloro-heptahydroxy-[4-(2-naphthylmethyl)piperazine-1-carbonyl][?]hexone

Structural Information

Molecular Formula
C73H61Cl2N9O17
SMILES
C1CN(CCN1CC2=CC3=CC=CC=C3C=C2)C(=O)[C@@H]4C5=C(C(=CC(=C5)O)O)C6=C(C=CC(=C6)[C@@H]7C(=O)N[C@@H]([C@@H](C8=CC(=C(C=C8)OC9=CC1=CC(=C9O)OC2=C(C=C(C[C@@H]3C(=O)N[C@@H](C5=CC(=CC(=C5)OC5=C(C=CC(=C5)[C@H](C(=O)N3)N)O)O)C(=O)N[C@H]1C(=O)N7)C=C2)Cl)Cl)O)C(=O)N4)O
InChI
InChI=1S/C73H61Cl2N9O17/c74-47-20-33-6-13-53(47)100-56-27-41-28-57(66(56)91)101-54-14-10-39(25-48(54)75)65(90)64-72(97)81-63(73(98)84-17-15-83(16-18-84)32-34-5-7-35-3-1-2-4-36(35)19-34)46-30-43(86)31-52(89)58(46)45-24-38(9-11-50(45)87)60(69(94)82-64)79-71(96)62(41)80-70(95)61-40-22-42(85)29-44(23-40)99-55-26-37(8-12-51(55)88)59(76)68(93)77-49(21-33)67(92)78-61/h1-14,19-20,22-31,49,59-65,85-91H,15-18,21,32,76H2,(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
QKWMVUNTRXTNKN-TZOUMCJZSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-52-[4-(naphthalen-2-ylmethyl)piperazine-1-carbonyl]-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

1405.3562 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1406.3635 291.6
[M+Na]+ 1428.3454 305.6
[M-H]- 1404.3489 290.5
[M+NH4]+ 1423.3900 295.2
[M+K]+ 1444.3194 287.8
[M+H-H2O]+ 1388.3535 284.2
[M+HCOO]- 1450.3544 295.7
[M+CH3COO]- 1464.3701 296.7
[M+Na-2H]- 1426.3309 294.8
[M]+ 1405.3557 306.6
[M]- 1405.3567 306.6
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.