CID 155802419

Kulomoaopunalide 1

Structural Information

Molecular Formula
C39H64N4O8
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@@H](C)CC)[C@@H](C)CC)C)C(C)C)C)CCCC#C
InChI
InChI=1S/C39H64N4O8/c1-13-17-18-21-29-27(10)34(44)40-30(23(5)6)36(46)42(12)32(25(8)15-3)39(49)51-33(26(9)16-4)37(47)43-22-19-20-28(43)35(45)41(11)31(24(7)14-2)38(48)50-29/h1,23-33H,14-22H2,2-12H3,(H,40,44)/t24-,25+,26+,27+,28+,29-,30+,31+,32+,33+/m1/s1
InChIKey
XKNNLKAOFMYXTB-AUVODYBGSA-N
Compound name
(3S,6S,9S,12S,13R,16S,19S)-16-[(2R)-butan-2-yl]-3,6-bis[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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

0
Patents

716.4724 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.47968 254.2
[M+Na]+ 739.46162 257.3
[M-H]- 715.46512 250.2
[M+NH4]+ 734.50622 244.9
[M+K]+ 755.43556 253.5
[M+H-H2O]+ 699.46966 245.7
[M+HCOO]- 761.47060 245.2
[M+CH3COO]- 775.48625 282.4
[M+Na-2H]- 737.44707 234.5
[M]+ 716.47185 247.8
[M]- 716.47295 247.8
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

No patent data available for this compound.