CID 16133981

562105-22-0

Structural Information

Molecular Formula
C76H81ClN10O19
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=CC=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=CC(=C(C(=C7C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)O)CN9CCN(CC9)CC1=CC=C(C=C1)C1=CC=CC=C1)O)C(=O)O)O)Cl)O)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C76H81ClN10O19/c1-37(2)28-51(85(6)75(103)106-76(3,4)5)69(96)83-63-65(92)43-19-23-54(49(77)30-43)105-56-32-44-31-55(67(56)94)104-45-20-16-41(17-21-45)64(91)62-73(100)82-61(74(101)102)47-33-53(89)48(36-87-26-24-86(25-27-87)35-38-12-14-40(15-13-38)39-10-8-7-9-11-39)66(93)58(47)46-29-42(18-22-52(46)88)59(70(97)84-62)81-71(98)60(44)80-68(95)50(34-57(78)90)79-72(63)99/h7-23,29-33,37,50-51,59-65,88-89,91-94H,24-28,34-36H2,1-6H3,(H2,78,90)(H,79,99)(H,80,95)(H,81,98)(H,82,100)(H,83,96)(H,84,97)(H,101,102)/t50-,51+,59+,60+,61-,62-,63+,64+,65+/m0/s1
InChIKey
QKXJCNMZXBJJNY-VXRMPCAASA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-2,18,32,35,37,48-hexahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methyl]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34,36,38,46-pentadecaene-40-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1472.5367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1473.5440 311.3
[M+Na]+ 1495.5259 322.5
[M-H]- 1471.5294 309.4
[M+NH4]+ 1490.5705 313.5
[M+K]+ 1511.4999 302.0
[M+H-H2O]+ 1455.5340 297.0
[M+HCOO]- 1517.5349 313.5
[M+CH3COO]- 1531.5506 314.2
[M+Na-2H]- 1493.5114 316.5
[M]+ 1472.5362 327.9
[M]- 1472.5372 327.9
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.