CID 164512175

(3r,9s,13s)-19-benzyl-7,12,12,20-tetramethyl-13-pent-4-ynyl-3,6,9-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

Structural Information

Molecular Formula
C43H63N5O9
SMILES
CC(C)[C@H]1C(=O)N(C(C(=O)O[C@@H](C(=O)N2CCCC2C(=O)N(C(C(=O)NCC(=O)O[C@H](C(C(=O)N1)(C)C)CCCC#C)CC3=CC=CC=C3)C)C(C)C)C(C)C)C
InChI
InChI=1S/C43H63N5O9/c1-12-13-15-22-32-43(8,9)42(55)45-34(26(2)3)39(52)47(11)35(27(4)5)41(54)57-36(28(6)7)40(53)48-23-18-21-30(48)38(51)46(10)31(24-29-19-16-14-17-20-29)37(50)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,13,15,18,21-25H2,2-11H3,(H,44,50)(H,45,55)/t30?,31?,32-,34-,35?,36+/m0/s1
InChIKey
TVTZPUKLHDXORU-AWUAIHLBSA-N
Compound name
(3R,9S,13S)-19-benzyl-7,12,12,20-tetramethyl-13-pent-4-ynyl-3,6,9-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.4626 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.46988 287.0
[M+Na]+ 816.45182 289.5
[M-H]- 792.45532 274.6
[M+NH4]+ 811.49642 283.4
[M+K]+ 832.42576 268.3
[M+H-H2O]+ 776.45986 262.8
[M+HCOO]- 838.46080 284.3
[M+CH3COO]- 852.47645 289.2
[M+Na-2H]- 814.43727 290.5
[M]+ 793.46205 291.9
[M]- 793.46315 291.9
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.