CID 56841631

Vdd protocol

Structural Information

Molecular Formula
C46H58N4O9
SMILES
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
InChI
InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(17-21-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-16-15-31-34(35(32)56-5)48(4)38-44(31)19-22-50-20-12-18-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-16,18,28,37-39,47,54-55H,8-9,17,19-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
InChIKey
XJDFJPWAHHJLBF-CFWMRBGOSA-N
Compound name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

810.42035 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.42763 265.2
[M+Na]+ 833.40957 256.7
[M-H]- 809.41307 260.7
[M+NH4]+ 828.45417 260.6
[M+K]+ 849.38351 257.9
[M+H-H2O]+ 793.41761 253.1
[M+HCOO]- 855.41855 259.8
[M+CH3COO]- 869.43420 258.9
[M+Na-2H]- 831.39502 256.6
[M]+ 810.41980 259.9
[M]- 810.42090 259.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe