CID 6320661

Chembl409394

Structural Information

Molecular Formula
C63H68ClN9O16
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=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)NC9C1CC2CC(C1)CC9C2)O)Cl)O)NC
InChI
InChI=1S/C63H68ClN9O16/c1-25(2)12-39(66-3)57(81)72-53-55(79)30-7-11-43(38(64)19-30)89-45-21-33-20-44(56(45)80)88-35-8-4-28(5-9-35)54(78)52-63(87)71-51(61(85)68-48-31-14-26-13-27(16-31)17-32(48)15-26)37-22-34(74)23-42(76)47(37)36-18-29(6-10-41(36)75)49(59(83)73-52)70-60(84)50(33)69-58(82)40(24-46(65)77)67-62(53)86/h4-11,18-23,25-27,31-32,39-40,48-55,66,74-76,78-80H,12-17,24H2,1-3H3,(H2,65,77)(H,67,86)(H,68,85)(H,69,82)(H,70,84)(H,71,87)(H,72,81)(H,73,83)/t26?,27?,31?,32?,39-,40+,48?,49-,50-,51+,52+,53-,54-,55-/m1/s1
InChIKey
XKWPBIASMUIIBM-WWFYJZOYSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-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-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(39),35,37,46-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1241.4473 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1242.4546 307.3
[M+Na]+ 1264.4365 318.8
[M-H]- 1240.4400 306.6
[M+NH4]+ 1259.4811 310.4
[M+K]+ 1280.4105 305.5
[M+H-H2O]+ 1224.4446 301.6
[M+HCOO]- 1286.4455 310.6
[M+CH3COO]- 1300.4612 311.3
[M+Na-2H]- 1262.4220 312.0
[M]+ 1241.4468 319.7
[M]- 1241.4478 319.7
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.