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

3
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

patents stripe