CID 16144154

Schembl29624079

Structural Information

Molecular Formula
C68H84N16O22
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@H]5C[C@@H]5C)C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C3=O)NC(=O)C6=CN=C7C=C(C=CC7=N6)OC)C(C)(C)O)C)C)NC(=O)C8=CN=C9C=C(C=CC9=N8)OC)C(C)(C)O)C)C
InChI
InChI=1S/C68H84N16O22/c1-33-21-37(33)63(95)105-47-17-19-73-83-53(47)59(91)71-27-49(85)79(7)29-51(87)81(9)56(68(5,6)100)66(98)104-32-46(78-58(90)44-26-70-42-24-36(102-12)14-16-40(42)76-44)62(94)84-54(48(18-20-74-84)106-64(96)38-22-34(38)2)60(92)72-28-50(86)80(8)30-52(88)82(10)55(67(3,4)99)65(97)103-31-45(61(83)93)77-57(89)43-25-69-41-23-35(101-11)13-15-39(41)75-43/h13-16,19-20,23-26,33-34,37-38,45-48,53-56,99-100H,17-18,21-22,27-32H2,1-12H3,(H,71,91)(H,72,92)(H,77,89)(H,78,90)/t33-,34-,37-,38-,45+,46+,47-,48-,53-,54-,55+,56+/m0/s1
InChIKey
UQBUPZAJDRSUTD-VZUXBXTPSA-N
Compound name
[(3R,7S,16S,17S,23R,27S,36S,37S)-7,27-bis(2-hydroxypropan-2-yl)-3,23-bis[(6-methoxyquinoxaline-2-carbonyl)amino]-8,11,28,31-tetramethyl-37-[(1S,2S)-2-methylcyclopropanecarbonyl]oxy-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

14
Patents

1476.5946 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1477.6019 291.9
[M+Na]+ 1499.5838 298.2
[M-H]- 1475.5873 283.5
[M+NH4]+ 1494.6284 290.0
[M+K]+ 1515.5578 272.3
[M+H-H2O]+ 1459.5919 268.6
[M+HCOO]- 1521.5928 290.4
[M+CH3COO]- 1535.6085 292.1
[M+Na-2H]- 1497.5693 295.4
[M]+ 1476.5941 300.6
[M]- 1476.5951 300.6
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