CID 5276363

Chembl385243

Structural Information

Molecular Formula
C64H71N9O16
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)NCC91CC2CC(C9)CC(C2)C1)O)O)NC
InChI
InChI=1S/C64H71N9O16/c1-28(2)14-41(66-3)57(81)72-52-54(78)32-4-9-37(10-5-32)88-45-19-35-20-46(56(45)80)89-38-11-6-33(7-12-38)55(79)53-63(87)71-51(59(83)67-27-64-24-29-15-30(25-64)17-31(16-29)26-64)40-21-36(74)22-44(76)48(40)39-18-34(8-13-43(39)75)49(60(84)73-53)70-61(85)50(35)69-58(82)42(23-47(65)77)68-62(52)86/h4-13,18-22,28-31,41-42,49-55,66,74-76,78-80H,14-17,23-27H2,1-3H3,(H2,65,77)(H,67,83)(H,68,86)(H,69,82)(H,70,85)(H,71,87)(H,72,81)(H,73,84)/t29?,30?,31?,41-,42+,49-,50-,51+,52-,53+,54-,55-,64?/m1/s1
InChIKey
OFEOXCAMFIOCQJ-QYNSWOOFSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(1-adamantylmethyl)-22-(2-amino-2-oxoethyl)-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(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1221.5018 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1222.5091 314.6
[M+Na]+ 1244.4910 325.8
[M-H]- 1220.4945 313.5
[M+NH4]+ 1239.5356 317.4
[M+K]+ 1260.4650 312.1
[M+H-H2O]+ 1204.4991 308.2
[M+HCOO]- 1266.5000 317.4
[M+CH3COO]- 1280.5157 317.9
[M+Na-2H]- 1242.4765 318.1
[M]+ 1221.5013 326.5
[M]- 1221.5023 326.5
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.