CID 11700800

Cyanopeptolin 954

Structural Information

Molecular Formula
C46H63ClN8O12
SMILES
C[C@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Cl)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C46H63ClN8O12/c1-23(2)19-32-41(61)50-31-15-18-37(59)55(44(31)64)34(21-27-11-9-8-10-12-27)45(65)54(7)33(22-28-13-16-35(57)29(47)20-28)42(62)52-38(24(3)4)46(66)67-25(5)39(43(63)51-32)53-40(60)30(49-26(6)56)14-17-36(48)58/h8-13,16,20,23-25,30-34,37-39,57,59H,14-15,17-19,21-22H2,1-7H3,(H2,48,58)(H,49,56)(H,50,61)(H,51,63)(H,52,62)(H,53,60)/t25-,30-,31-,32-,33-,34-,37+,38-,39-/m0/s1
InChIKey
JECPFNPTJNKMMN-LDQAUNMKSA-N
Compound name
(2S)-2-acetamido-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-(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]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

954.4254 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.43268 293.6
[M+Na]+ 977.41462 295.2
[M-H]- 953.41812 286.9
[M+NH4]+ 972.45922 291.8
[M+K]+ 993.38856 274.9
[M+H-H2O]+ 937.42266 266.4
[M+HCOO]- 999.42360 292.3
[M+CH3COO]- 1013.4393 294.7
[M+Na-2H]- 975.40007 310.6
[M]+ 954.42485 311.0
[M]- 954.42595 311.0
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.