CID 21606929

Kulomo'opunalide 2

Structural Information

Molecular Formula
C38H62N4O8
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)C)CCCC#C
InChI
InChI=1S/C38H62N4O8/c1-13-16-17-20-28-26(10)33(43)39-29(22(4)5)35(45)41(12)31(25(9)15-3)38(48)50-32(23(6)7)36(46)42-21-18-19-27(42)34(44)40(11)30(24(8)14-2)37(47)49-28/h1,22-32H,14-21H2,2-12H3,(H,39,43)/t24-,25-,26-,27-,28+,29-,30-,31-,32-/m0/s1
InChIKey
SQJXSQNFTGGEAI-QLLVAUIFSA-N
Compound name
(3S,6S,9S,12S,13R,16S,19S)-6,16-bis[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

702.4568 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.46408 250.9
[M+Na]+ 725.44602 254.4
[M-H]- 701.44952 247.1
[M+NH4]+ 720.49062 242.2
[M+K]+ 741.41996 250.7
[M+H-H2O]+ 685.45406 242.5
[M+HCOO]- 747.45500 242.2
[M+CH3COO]- 761.47065 280.1
[M+Na-2H]- 723.43147 231.5
[M]+ 702.45625 244.2
[M]- 702.45735 244.2
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

patents stripe