CID 164511721

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

Structural Information

Molecular Formula
C40H57N5O9
SMILES
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N([C@H](C(=O)NCC(=O)O[C@@H](C(C(=O)O[C@@H](C(=O)N[C@@H](C(=O)N1C)C)C)(C)C)CCCC#C)CC3=CC=CC=C3)C
InChI
InChI=1S/C40H57N5O9/c1-10-12-14-21-31-40(6,7)39(52)53-27(5)34(47)42-26(4)36(49)44(9)33(25(3)11-2)38(51)45-22-17-20-29(45)37(50)43(8)30(23-28-18-15-13-16-19-28)35(48)41-24-32(46)54-31/h1,13,15-16,18-19,25-27,29-31,33H,11-12,14,17,20-24H2,2-9H3,(H,41,48)(H,42,47)/t25-,26+,27+,29+,30-,31+,33+/m0/s1
InChIKey
HWUUCABYFFQZHH-XYRDFHGMSA-N
Compound name
(3R,6R,9R,13R,19S,22R)-19-benzyl-3-[(2S)-butan-2-yl]-4,6,9,12,12,20-hexamethyl-13-pent-4-ynyl-10,14-dioxa-1,4,7,17,20-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

751.41565 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.42293 279.9
[M+Na]+ 774.40487 282.4
[M-H]- 750.40837 265.9
[M+NH4]+ 769.44947 275.8
[M+K]+ 790.37881 262.0
[M+H-H2O]+ 734.41291 252.4
[M+HCOO]- 796.41385 276.8
[M+CH3COO]- 810.42950 280.7
[M+Na-2H]- 772.39032 281.5
[M]+ 751.41510 280.5
[M]- 751.41620 280.5
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.