CID 16133988

562105-38-8

Structural Information

Molecular Formula
C70H62Cl2N8O19
SMILES
CNC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N9)NC(=O)OC23CC5CC(C2)CC(C5)C3)O)O)C(=O)N[C@H]7C(=O)N4)C=C8)Cl)Cl)O)C(=O)N1)O
InChI
InChI=1S/C70H62Cl2N8O19/c1-73-63(89)58-41-23-38(82)24-47(85)53(41)40-17-32(3-6-45(40)83)54-65(91)79-59(68(94)78-58)60(86)34-5-9-49(43(72)18-34)98-52-21-36-20-51(61(52)87)97-48-8-2-28(13-42(48)71)14-44-62(88)75-56(66(92)77-57(36)67(93)76-54)35-15-37(81)22-39(16-35)96-50-19-33(4-7-46(50)84)55(64(90)74-44)80-69(95)99-70-25-29-10-30(26-70)12-31(11-29)27-70/h2-9,13,15-24,29-31,44,54-60,81-87H,10-12,14,25-27H2,1H3,(H,73,89)(H,74,90)(H,75,88)(H,76,93)(H,77,92)(H,78,94)(H,79,91)(H,80,95)/t29?,30?,31?,44-,54-,55-,56+,57-,58+,59+,60-,70?/m1/s1
InChIKey
MXQGKDLLQYUDBQ-ALHFXVHOSA-N
Compound name
1-adamantyl N-[(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-52-(methylcarbamoyl)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-22-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1388.3508 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1389.3581 309.9
[M+Na]+ 1411.3400 323.6
[M-H]- 1387.3435 310.9
[M+NH4]+ 1406.3846 314.1
[M+K]+ 1427.3140 309.8
[M+H-H2O]+ 1371.3481 307.4
[M+HCOO]- 1433.3490 314.2
[M+CH3COO]- 1447.3647 314.6
[M+Na-2H]- 1409.3255 313.3
[M]+ 1388.3503 321.3
[M]- 1388.3513 321.3
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.