CID 16204757

Dichloro-n-[3-(dimethylamino)propyl]-heptahydroxy-hexaoxo-(undecylamino)[?]carboxamide

Structural Information

Molecular Formula
C74H79Cl2N9O17
SMILES
CCCCCCCCCCCNC1C2=CC(=C(C=C2)O)OC3=CC(=CC(=C3)O)C4C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=C(C(=CC(=C9)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)C(=O)NCCCN(C)C)O)Cl)O)OC2=C(C=C(C[C@H](C(=O)N4)NC1=O)C=C2)Cl
InChI
InChI=1S/C74H79Cl2N9O17/c1-4-5-6-7-8-9-10-11-12-22-77-60-39-16-19-52(89)56(31-39)100-45-28-41(27-43(86)34-45)62-72(97)82-63-42-32-57(101-54-20-14-37(25-48(54)75)26-50(68(93)80-62)79-70(60)95)67(92)58(33-42)102-55-21-17-40(30-49(55)76)66(91)65-74(99)83-64(69(94)78-23-13-24-85(2)3)47-35-44(87)36-53(90)59(47)46-29-38(15-18-51(46)88)61(71(96)84-65)81-73(63)98/h14-21,25,27-36,50,60-66,77,86-92H,4-13,22-24,26H2,1-3H3,(H,78,94)(H,79,95)(H,80,93)(H,81,98)(H,82,97)(H,83,99)(H,84,96)/t50-,60?,61-,62?,63-,64+,65+,66-/m1/s1
InChIKey
KLLUKVRHGOLAOV-QAJGFGPTSA-N
Compound name
(1S,2R,19R,37R,40R,52S)-5,15-dichloro-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(undecylamino)-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-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1435.4971 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1436.5044 302.3
[M+Na]+ 1458.4863 316.2
[M-H]- 1434.4898 301.1
[M+NH4]+ 1453.5309 305.7
[M+K]+ 1474.4603 297.0
[M+H-H2O]+ 1418.4944 293.3
[M+HCOO]- 1480.4953 305.9
[M+CH3COO]- 1494.5110 306.8
[M+Na-2H]- 1456.4718 307.6
[M]+ 1435.4966 316.9
[M]- 1435.4976 316.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.