CID 133568288

Cyanopeptolin d

Structural Information

Molecular Formula
C48H76N8O12
SMILES
CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCCN(C)C)O)CC(C)C)C)CC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C48H76N8O12/c1-10-11-13-21-37(57)49-34(27-39(59)60)43(62)53-41-30(6)68-48(67)40(29(4)5)52-44(63)35(26-31-18-14-12-15-19-31)55(9)47(66)36(25-28(2)3)56-38(58)23-22-33(46(56)65)51-42(61)32(50-45(41)64)20-16-17-24-54(7)8/h12,14-15,18-19,28-30,32-36,38,40-41,58H,10-11,13,16-17,20-27H2,1-9H3,(H,49,57)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)/t30-,32+,33+,34+,35+,36+,38-,40+,41+/m1/s1
InChIKey
DXELFTOXIMDPAT-HWSHAAQKSA-N
Compound name
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.5583 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.56558 316.6
[M+Na]+ 979.54752 315.8
[M-H]- 955.55102 308.9
[M+NH4]+ 974.59212 313.5
[M+K]+ 995.52146 294.9
[M+H-H2O]+ 939.55556 288.6
[M+HCOO]- 1001.5565 313.5
[M+CH3COO]- 1015.5722 315.5
[M+Na-2H]- 977.53297 331.8
[M]+ 956.55775 330.7
[M]- 956.55885 330.7
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.