CID 135511308

13292-51-8

Structural Information

Molecular Formula
C39H51N5O12
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(N)N)/C
InChI
InChI=1S/C39H51N5O12/c1-16-11-10-12-17(2)37(52)43-28-23(15-42-44-38(40)41)32(49)25-26(33(28)50)31(48)21(6)35-27(25)36(51)39(8,56-35)54-14-13-24(53-9)18(3)34(55-22(7)45)20(5)30(47)19(4)29(16)46/h10-16,18-20,24,29-30,34,46-50H,1-9H3,(H,43,52)(H4,40,41,44)/b11-10+,14-13+,17-12-,42-15+/t16-,18+,19+,20+,24-,29-,30+,34+,39-/m0/s1
InChIKey
CXHREFMTGYYSFH-YUQOKGPMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(diaminomethylidenehydrazinylidene)methyl]-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-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

781.3534 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.36068 264.9
[M+Na]+ 804.34262 269.8
[M-H]- 780.34612 260.9
[M+NH4]+ 799.38722 265.9
[M+K]+ 820.31656 260.1
[M+H-H2O]+ 764.35066 250.6
[M+HCOO]- 826.35160 267.1
[M+CH3COO]- 840.36725 269.8
[M+Na-2H]- 802.32807 275.2
[M]+ 781.35285 281.0
[M]- 781.35395 281.0
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.