CID 25141411

910580-56-2

Structural Information

Molecular Formula
C45H54N4O10
SMILES
CCC(=O)C[C@@H]1C[C@@](C2=C(CCNC1)C3=CC=CC=C3N2)(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@@]([C@@H]7N5C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
InChI
InChI=1S/C45H54N4O10/c1-7-28(52)20-27-23-44(40(53)57-5,36-30(14-17-46-24-27)29-12-9-10-13-33(29)47-36)32-21-31-34(22-35(32)56-4)49(25-50)38-43(31)16-19-48-18-11-15-42(8-2,37(43)48)39(59-26(3)51)45(38,55)41(54)58-6/h9-13,15,21-22,25,27,37-39,46-47,55H,7-8,14,16-20,23-24H2,1-6H3/t27-,37+,38-,39-,42-,43-,44+,45+/m1/s1
InChIKey
GHCGXAFOOQYBDC-QPSORRKESA-N
Compound name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-8-formyl-10-hydroxy-5-methoxy-4-[(5S,7S)-7-methoxycarbonyl-5-(2-oxobutyl)-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

810.384 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.391276 263.8
[M+Na]+ 833.373218 255.8
[M-H]- 809.376724 259.5
[M+NH4]+ 828.417823 259.4
[M+K]+ 849.347158 256.7
[M+H-H2O]+ 793.381260 251.5
[M+HCOO]- 855.382201 258.6
[M+CH3COO]- 869.397851 257.8
[M+Na-2H]- 831.358666 255.5
[M]+ 810.38345142 258.8
[M]- 810.38454858 258.8
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.