CID 168010380

Nairaiamide a

Structural Information

Molecular Formula
C42H71N7O8
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)[C@@H](C)CC)[C@@H](C)OC(C)(C)C=C)C(C)C)[C@@H](C)CC
InChI
InChI=1S/C42H71N7O8/c1-13-24(7)31-38(53)45-32(25(8)14-2)40(55)48-21-17-19-28(48)35(50)43-30(23(5)6)37(52)47-34(27(10)57-42(11,12)16-4)39(54)46-33(26(9)15-3)41(56)49-22-18-20-29(49)36(51)44-31/h16,23-34H,4,13-15,17-22H2,1-3,5-12H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
VQSXQFYRJRZCOR-UOHRRUQPSA-N
Compound name
(3S,6S,9S,15S,18S,21S,24S)-3,6,15-tris[(2S)-butan-2-yl]-18-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.53644 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.54372 285.0
[M+Na]+ 824.52566 287.3
[M-H]- 800.52916 274.6
[M+NH4]+ 819.57026 281.4
[M+K]+ 840.49960 268.2
[M+H-H2O]+ 784.53370 255.1
[M+HCOO]- 846.53464 282.1
[M+CH3COO]- 860.55029 288.8
[M+Na-2H]- 822.51111 279.6
[M]+ 801.53589 288.4
[M]- 801.53699 288.4
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.