CID 146683701

Nostocyclopeptide m1

Structural Information

Molecular Formula
C47H59N7O10
SMILES
C[C@H]1CC2C(=O)NC(C=NC(C(=O)NC(C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N2C1)C(C)C)CCO)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O
InChI
InChI=1S/C47H59N7O10/c1-27(2)41-47(64)54-26-28(3)21-40(54)45(62)49-32(22-29-6-12-33(56)13-7-29)25-48-37(23-30-8-14-34(57)15-9-30)42(59)51-38(24-31-10-16-35(58)17-11-31)43(60)50-36(18-20-55)46(63)53-19-4-5-39(53)44(61)52-41/h6-17,25,27-28,32,36-41,55-58H,4-5,18-24,26H2,1-3H3,(H,49,62)(H,50,60)(H,51,59)(H,52,61)/t28-,32?,36+,37?,38?,39-,40?,41-/m0/s1
InChIKey
DVUWQGYGLZYWGL-QCSTXCLLSA-N
Compound name
(3S,6S,12R,26S)-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-26-methyl-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacos-19-ene-2,5,11,14,17,23-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

881.4323 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.43958 275.5
[M+Na]+ 904.42152 282.5
[M-H]- 880.42502 265.3
[M+NH4]+ 899.46612 273.8
[M+K]+ 920.39546 264.5
[M+H-H2O]+ 864.42956 245.2
[M+HCOO]- 926.43050 274.6
[M+CH3COO]- 940.44615 277.5
[M+Na-2H]- 902.40697 270.4
[M]+ 881.43175 285.2
[M]- 881.43285 285.2
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

No patent data available for this compound.