CID 135408694

Gossypurpurin

Structural Information

Molecular Formula
C60H56N2O13
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=N)C(=C1C3=C4C5=C(C=C3C)C(=C(C(=O)C5=C6NC(=C7C8=C(C=C(C(=C8O6)C9=C(C1=C(C=C9C)C(=C(C(=C1C=O)O)O)C(C)C)O)C)C(=C(C7=O)O)C(C)C)O4)O)C(C)C)O
InChI
InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3
InChIKey
UGHAANNLJNAXPH-UHFFFAOYSA-N
Compound name
7-[4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-di(propan-2-yl)-20-(1,6,7-trihydroxy-8-methanimidoyl-3-methyl-5-propan-2-ylnaphthalen-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.12,6.113,17.010,25.021,24]pentacosa-1,4,6(25),7,9,12,15,17(24),18,20-decaen-9-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

1012.37823 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.3855 288.4
[M+Na]+ 1035.3674 292.4
[M+NH4]+ 1030.4121 291.8
[M+K]+ 1051.3414 296.7
[M-H]- 1011.3710 290.0
[M+Na-2H]- 1033.3529 304.5
[M]+ 1012.3777 290.8
[M]- 1012.3788 290.8
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

patents stripe