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

9
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

patents stripe