CID 485234

Clavariopsin a

Structural Information

Molecular Formula
C59H95N9O14
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)[C@@H](C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C(C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C59H95N9O14/c1-19-36(11)48-51(72)60-31-43(69)64(14)46(33(5)6)52(73)61-40(29-38-24-26-39(81-18)27-25-38)59(80)82-50(35(9)10)58(79)68-28-22-21-23-41(68)54(75)65(15)47(34(7)8)53(74)62-45(32(3)4)56(77)63(13)42(30-44(70)71)55(76)67(17)49(37(12)20-2)57(78)66(48)16/h24-27,32-37,40-42,45-50H,19-23,28-31H2,1-18H3,(H,60,72)(H,61,73)(H,62,74)(H,70,71)/t36-,37-,40-,41-,42-,45-,46-,47-,48-,49-,50+/m0/s1
InChIKey
ALFBBRGNEWVYDN-DLXPCLOVSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

1153.6998 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1154.7071 331.9
[M+Na]+ 1176.6890 333.4
[M-H]- 1152.6925 322.6
[M+NH4]+ 1171.7336 327.9
[M+K]+ 1192.6630 300.4
[M+H-H2O]+ 1136.6971 302.3
[M+HCOO]- 1198.6980 327.7
[M+CH3COO]- 1212.7137 329.2
[M+Na-2H]- 1174.6745 336.7
[M]+ 1153.6993 341.6
[M]- 1153.7003 341.6
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