CID 469000

2-npth-asn-phe-psi [ch(o)ch2]-diq-nh-tbu 19-member macrocyclic

Structural Information

Molecular Formula
C43H57N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@@H]3CC4=CC=C(C=C4)OCCCCOC5=CC6=CC=CC=C6C=C5C(=O)N[C@H](C(=O)N3)CC(=O)N)O
InChI
InChI=1S/C43H57N5O7/c1-43(2,3)47-42(53)36-22-29-11-6-7-13-31(29)25-48(36)26-37(49)34-20-27-14-16-32(17-15-27)54-18-8-9-19-55-38-23-30-12-5-4-10-28(30)21-33(38)40(51)46-35(24-39(44)50)41(52)45-34/h4-5,10,12,14-17,21,23,29,31,34-37,49H,6-9,11,13,18-20,22,24-26H2,1-3H3,(H2,44,50)(H,45,52)(H,46,51)(H,47,53)/t29-,31+,34-,35-,36-,37+/m0/s1
InChIKey
KCGRCWANRPFPEE-YCPOTKAXSA-N
Compound name
(3S,4aS,8aS)-2-[(2R)-2-[(20S,23S)-20-(2-amino-2-oxoethyl)-18,21-dioxo-2,7-dioxa-19,22-diazatetracyclo[23.2.2.08,17.010,15]nonacosa-1(28),8,10,12,14,16,25(29),26-octaen-23-yl]-2-hydroxyethyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.4258 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.43308 276.0
[M+Na]+ 778.41502 278.5
[M-H]- 754.41852 267.4
[M+NH4]+ 773.45962 274.6
[M+K]+ 794.38896 266.0
[M+H-H2O]+ 738.42306 255.3
[M+HCOO]- 800.42400 275.7
[M+CH3COO]- 814.43965 278.3
[M+Na-2H]- 776.40047 279.8
[M]+ 755.42525 291.1
[M]- 755.42635 291.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.