CID 16146801

Schembl29624009

Structural Information

Molecular Formula
C65H80N16O22
SMILES
C[C@H]1C[C@@H]1C(=O)O[C@H]2CC=NN3[C@@H]2C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C(=O)N4[C@@H]([C@H](CC=N4)OC(=O)C)C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C3=O)NC(=O)C5=CN=C6C=C(C=CC6=N5)OC)C(C)(C)O)C)C)NC(=O)C7=CN=C8C=C(C=CC8=N7)OC)C(C)(C)O)C)C
InChI
InChI=1S/C65H80N16O22/c1-32-21-36(32)61(93)103-46-18-20-71-81-52(46)58(90)69-27-48(84)77(8)29-50(86)79(10)53(64(3,4)96)62(94)100-30-43(74-55(87)41-24-66-39-22-34(98-11)13-15-37(39)72-41)59(91)80-51(45(17-19-70-80)102-33(2)82)57(89)68-26-47(83)76(7)28-49(85)78(9)54(65(5,6)97)63(95)101-31-44(60(81)92)75-56(88)42-25-67-40-23-35(99-12)14-16-38(40)73-42/h13-16,19-20,22-25,32,36,43-46,51-54,96-97H,17-18,21,26-31H2,1-12H3,(H,68,89)(H,69,90)(H,74,87)(H,75,88)/t32-,36-,43+,44+,45-,46-,51-,52-,53+,54+/m0/s1
InChIKey
MQKVZMVMMDIFJL-ODRQGEGLSA-N
Compound name
[(3R,7S,16S,17S,23R,27S,36S,37S)-37-acetyloxy-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis[(6-methoxyquinoxaline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-17-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

1436.5634 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1437.5707 297.5
[M+Na]+ 1459.5526 302.2
[M-H]- 1435.5561 286.6
[M+NH4]+ 1454.5972 294.3
[M+K]+ 1475.5266 273.2
[M+H-H2O]+ 1419.5607 272.1
[M+HCOO]- 1481.5616 294.6
[M+CH3COO]- 1495.5773 296.3
[M+Na-2H]- 1457.5381 298.9
[M]+ 1436.5629 306.4
[M]- 1436.5639 306.4
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

patents stripe