CID 164512021

(3s,6s,13r,16s,19s,22s)-3-benzyl-19-[(2s)-butan-2-yl]-6-[(1r)-1-hydroxyethyl]-4,9,9,17-tetramethyl-10-pent-4-ynyl-13,16-di(propan-2-yl)-11,20-dioxa-1,4,7,14,17-pentazabicyclo[20.3.0]pentacosane-2,5,8,12,15,18,21-heptone

Structural Information

Molecular Formula
C46H69N5O10
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@@H](C(=O)OC(C(C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)O1)CC3=CC=CC=C3)C)[C@@H](C)O)(C)C)CCCC#C)C(C)C)C(C)C)C
InChI
InChI=1S/C46H69N5O10/c1-13-15-17-24-34-46(9,10)45(59)48-36(30(8)52)41(55)49(11)33(26-31-21-18-16-19-22-31)40(54)51-25-20-23-32(51)43(57)61-38(29(7)14-2)42(56)50(12)37(28(5)6)39(53)47-35(27(3)4)44(58)60-34/h1,16,18-19,21-22,27-30,32-38,52H,14-15,17,20,23-26H2,2-12H3,(H,47,53)(H,48,59)/t29-,30+,32-,33-,34?,35+,36-,37-,38-/m0/s1
InChIKey
PQGOCRXEFILOCI-PGURNEACSA-N
Compound name
(3S,6S,13R,16S,19S,22S)-3-benzyl-19-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,9,9,17-tetramethyl-10-pent-4-ynyl-13,16-di(propan-2-yl)-11,20-dioxa-1,4,7,14,17-pentazabicyclo[20.3.0]pentacosane-2,5,8,12,15,18,21-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

851.50446 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.51174 294.2
[M+Na]+ 874.49368 296.5
[M-H]- 850.49718 282.5
[M+NH4]+ 869.53828 290.8
[M+K]+ 890.46762 275.0
[M+H-H2O]+ 834.50172 270.0
[M+HCOO]- 896.50266 291.4
[M+CH3COO]- 910.51831 299.0
[M+Na-2H]- 872.47913 299.2
[M]+ 851.50391 300.8
[M]- 851.50501 300.8
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.