CID 4682184

Nbd-phallicidin

Structural Information

Molecular Formula
C45H57N13O15S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C(C)C)C(C(=O)NCCNC6=CC=C(C7=NON=C67)[N+](=O)[O-])O
InChI
InChI=1S/C45H57N13O15S/c1-19(2)31-40(66)54-34(35(61)42(68)47-12-11-46-25-9-10-29(58(71)72)33-32(25)55-73-56-33)41(67)51-28-17-74-43-23(22-7-5-6-8-24(22)52-43)14-26(37(63)50-27(38(64)53-31)15-45(4,70)18-59)49-36(62)20(3)48-39(65)30-13-21(60)16-57(30)44(28)69/h5-10,19-21,26-28,30-31,34-35,46,52,59-61,70H,11-18H2,1-4H3,(H,47,68)(H,48,65)(H,49,62)(H,50,63)(H,51,67)(H,53,64)(H,54,66)
InChIKey
VLODDNGPYAXAPW-UHFFFAOYSA-N
Compound name
2-[28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxy-N-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

64
References

21
Patents

1051.3818 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.3891 306.7
[M+Na]+ 1074.3710 315.9
[M+NH4]+ 1069.4156 313.0
[M+K]+ 1090.3450 314.1
[M-H]- 1050.3745 309.2
[M+Na-2H]- 1072.3565 315.0
[M]+ 1051.3813 312.2
[M]- 1051.3823 312.2
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