CID 135483868

Nsc208397

Structural Information

Molecular Formula
C65H71N3O19
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/N(C)C5C(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/C65H71N3O19/c1-33-21-20-22-34(2)60(76)67-49-43(31-66-68(9)61-58(86-64(79)42-27-18-13-19-28-42)57(85-63(78)41-25-16-12-17-26-41)45(84-61)32-81-62(77)40-23-14-11-15-24-40)53(73)46-47(54(49)74)52(72)38(6)56-48(46)59(75)65(8,87-56)82-30-29-44(80-10)35(3)55(83-39(7)69)37(5)51(71)36(4)50(33)70/h11-31,33,35-37,44-45,50-51,55,57-58,61,70-74H,32H2,1-10H3,(H,67,76)/b21-20+,30-29+,34-22-,66-31+/t33-,35+,36+,37+,44-,45?,50-,51+,55+,57?,58?,61?,65-/m0/s1
InChIKey
LUMXQWDQSSFFID-RPGKBJPOSA-N
Compound name
[5-[[(E)-[(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]methylideneamino]-methylamino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1197.4681 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.4754 305.2
[M+Na]+ 1220.4573 312.9
[M-H]- 1196.4608 307.8
[M+NH4]+ 1215.5019 308.6
[M+K]+ 1236.4313 300.6
[M+H-H2O]+ 1180.4654 290.2
[M+HCOO]- 1242.4663 308.8
[M+CH3COO]- 1256.4820 310.3
[M+Na-2H]- 1218.4428 315.6
[M]+ 1197.4676 330.2
[M]- 1197.4686 330.2
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.