CID 16133948

562105-21-9

Structural Information

Molecular Formula
C71H73ClN10O17
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)NC
InChI
InChI=1S/C71H73ClN10O17/c1-34(2)25-47(74-3)65(90)79-60-62(87)40-16-20-51(46(72)27-40)99-53-29-41-28-52(64(53)89)98-42-17-13-38(14-18-42)61(86)59-70(95)78-58(71(96)97)44-30-50(84)45(33-82-23-21-81(22-24-82)32-35-9-11-37(12-10-35)36-7-5-4-6-8-36)63(88)55(44)43-26-39(15-19-49(43)83)56(67(92)80-59)77-68(93)57(41)76-66(91)48(31-54(73)85)75-69(60)94/h4-20,26-30,34,47-48,56-62,74,83-84,86-89H,21-25,31-33H2,1-3H3,(H2,73,85)(H,75,94)(H,76,91)(H,77,93)(H,78,95)(H,79,90)(H,80,92)(H,96,97)/t47-,48+,56-,57-,58+,59+,60-,61-,62-/m1/s1
InChIKey
SPNIZYIIWXHGSI-WAAFOFQNSA-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-(methylamino)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

2
References

0
Patents

1372.4844 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1373.4917 301.2
[M+Na]+ 1395.4736 312.7
[M-H]- 1371.4771 298.4
[M+NH4]+ 1390.5182 303.4
[M+K]+ 1411.4476 293.1
[M+H-H2O]+ 1355.4817 287.5
[M+HCOO]- 1417.4826 303.6
[M+CH3COO]- 1431.4983 304.6
[M+Na-2H]- 1393.4591 305.9
[M]+ 1372.4839 317.9
[M]- 1372.4849 317.9
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.