CID 135483886

Nsc208395

Structural Information

Molecular Formula
C64H69N3O19
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/NC5C(C(C(O5)COC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)/C
InChI
InChI=1S/C64H69N3O19/c1-32-20-19-21-33(2)59(75)66-48-42(30-65-67-60-57(85-63(78)41-26-17-12-18-27-41)56(84-62(77)40-24-15-11-16-25-40)44(83-60)31-80-61(76)39-22-13-10-14-23-39)52(72)45-46(53(48)73)51(71)37(6)55-47(45)58(74)64(8,86-55)81-29-28-43(79-9)34(3)54(82-38(7)68)36(5)50(70)35(4)49(32)69/h10-30,32,34-36,43-44,49-50,54,56-57,60,67,69-73H,31H2,1-9H3,(H,66,75)/b20-19+,29-28+,33-21-,65-30+/t32-,34+,35+,36+,43-,44?,49-,50+,54+,56?,57?,60?,64-/m0/s1
InChIKey
AJDCITIGODSAQF-DNHDIDSQSA-N
Compound name
[5-[(2E)-2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylidene]hydrazinyl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1183.4525 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1184.4598 303.1
[M+Na]+ 1206.4417 311.0
[M-H]- 1182.4452 305.0
[M+NH4]+ 1201.4863 306.4
[M+K]+ 1222.4157 299.2
[M+H-H2O]+ 1166.4498 288.3
[M+HCOO]- 1228.4507 306.6
[M+CH3COO]- 1242.4664 308.2
[M+Na-2H]- 1204.4272 312.9
[M]+ 1183.4520 326.7
[M]- 1183.4530 326.7
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

No patent data available for this compound.