CID 16133949

562105-23-1

Structural Information

Molecular Formula
C77H84ClN11O18
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)NC)O)Cl)O)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C77H84ClN11O18/c1-38(2)29-52(87(7)76(104)107-77(3,4)5)70(98)85-64-66(94)44-20-24-55(50(78)31-44)106-57-33-45-32-56(68(57)96)105-46-21-17-42(18-22-46)65(93)63-75(103)84-62(71(99)80-6)48-34-54(91)49(37-89-27-25-88(26-28-89)36-39-13-15-41(16-14-39)40-11-9-8-10-12-40)67(95)59(48)47-30-43(19-23-53(47)90)60(72(100)86-63)83-73(101)61(45)82-69(97)51(35-58(79)92)81-74(64)102/h8-24,30-34,38,51-52,60-66,90-91,93-96H,25-29,35-37H2,1-7H3,(H2,79,92)(H,80,99)(H,81,102)(H,82,97)(H,83,101)(H,84,103)(H,85,98)(H,86,100)/t51-,52+,60+,61+,62-,63-,64+,65+,66+/m0/s1
InChIKey
OMYVTFGRMCTBPA-IONWZRKVSA-N
Compound name
tert-butyl N-[(2R)-1-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-2,18,32,35,37,48-hexahydroxy-40-(methylcarbamoyl)-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-pentadecaen-19-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1485.5685 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1486.5758 312.2
[M+Na]+ 1508.5577 323.3
[M-H]- 1484.5612 310.2
[M+NH4]+ 1503.6023 314.3
[M+K]+ 1524.5317 303.2
[M+H-H2O]+ 1468.5658 297.7
[M+HCOO]- 1530.5667 314.3
[M+CH3COO]- 1544.5824 315.0
[M+Na-2H]- 1506.5432 318.4
[M]+ 1485.5680 329.1
[M]- 1485.5690 329.1
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.